6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C17H31N5O7 — CID 18486327

IUPAC6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C17H31N5O7/c1-9(2)14(16(27)21-10(17(28)29)5-3-4-6-18)22-15(26)11(7-13(24)25)20-12(23)8-19/h9-11,14H,3-8,18-19H2,1-2H3,(H,20,23)(H,21,27)(H,22,26)(H,24,25)(H,28,29)
InChIKeyPSRPBFCWZCYZHX-UHFFFAOYSA-N
MW417.46 g/mol
LogP-2.26
Rot. Bonds14

About 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18486327) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
PubChem CID18486327
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C17H31N5O7/c1-9(2)14(16(27)21-10(17(28)29)5-3-4-6-18)22-15(26)11(7-13(24)25)20-12(23)8-19/h9-11,14H,3-8,18-19H2,1-2H3,(H,20,23)(H,21,27)(H,22,26)(H,24,25)(H,28,29)
InChIKeyPSRPBFCWZCYZHX-UHFFFAOYSA-N
XLogP-2.26
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 5-2.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic 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

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18487120
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 101453067
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18492467
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18302002
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
3-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18492305
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 101397082
3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 18486171
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18741885
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18232579

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18486327) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is PSRPBFCWZCYZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-9(2)14(16(27)21-10(17(28)29)5-3-4-6-18)22-15(26)11(7-13(24)25)20-12(23)8-19/h9-11,14H,3-8,18-19H2,1-2H3,(H,20,23)(H,21,27)(H,22,26)(H,24,25)(H,28,29).
What are the key properties of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 417.46 g/mol, XLogP of -2.26, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18486327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).