(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C18H31N5O10 — CID 23585844

IUPAC(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNCCCC[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H31N5O10/c19-4-2-1-3-9(8-24)21-17(32)11(6-14(27)28)23-18(33)12(7-15(29)30)22-16(31)10(20)5-13(25)26/h9-12,24H,1-8,19-20H2,(H,21,32)(H,22,31)(H,23,33)(H,25,26)(H,27,28)(H,29,30)/t9-,10-,11-,12-/m0/s1
InChIKeyMKGZZERNDHTDRL-BJDJZHNGSA-N
MW477.47 g/mol
LogP-3.69
Rot. Bonds17

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 23585844) has the molecular formula C18H31N5O10 and a molecular weight of 477.47 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID23585844
Molecular FormulaC18H31N5O10
Molecular Weight477.47 g/mol
Exact Mass477.21
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNCCCC[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C18H31N5O10/c19-4-2-1-3-9(8-24)21-17(32)11(6-14(27)28)23-18(33)12(7-15(29)30)22-16(31)10(20)5-13(25)26/h9-12,24H,1-8,19-20H2,(H,21,32)(H,22,31)(H,23,33)(H,25,26)(H,27,28)(H,29,30)/t9-,10-,11-,12-/m0/s1
InChIKeyMKGZZERNDHTDRL-BJDJZHNGSA-N
XLogP-3.69
TPSA271.47 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 5-3.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 18308309
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134825331
3-amino-4-[[6-amino-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18251206
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18741726
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18248172
3-amino-4-[[4-amino-1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247538
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18308469
6-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]hexanoic acid
CID 22653346
2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22697287
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605
6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 22653326

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 23585844) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NCCCC[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MKGZZERNDHTDRL-BJDJZHNGSA-N. The full InChI is InChI=1S/C18H31N5O10/c19-4-2-1-3-9(8-24)21-17(32)11(6-14(27)28)23-18(33)12(7-15(29)30)22-16(31)10(20)5-13(25)26/h9-12,24H,1-8,19-20H2,(H,21,32)(H,22,31)(H,23,33)(H,25,26)(H,27,28)(H,29,30)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 477.47 g/mol, XLogP of -3.69, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23585844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).