2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid

C19H35N5O8 — CID 18300557

IUPAC2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H35N5O8/c1-10(2)7-11(21)16(28)24-14(9-25)18(30)22-12(5-3-4-6-20)17(29)23-13(19(31)32)8-15(26)27/h10-14,25H,3-9,20-21H2,1-2H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyDURRDWYUONQOGP-UHFFFAOYSA-N
MW461.52 g/mol
LogP-2.51
Rot. Bonds16

About 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid

2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18300557) has the molecular formula C19H35N5O8 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
PubChem CID18300557
Molecular FormulaC19H35N5O8
Molecular Weight461.52 g/mol
Exact Mass461.25
IUPAC Name2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H35N5O8/c1-10(2)7-11(21)16(28)24-14(9-25)18(30)22-12(5-3-4-6-20)17(29)23-13(19(31)32)8-15(26)27/h10-14,25H,3-9,20-21H2,1-2H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyDURRDWYUONQOGP-UHFFFAOYSA-N
XLogP-2.51
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 5-2.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 18300563
(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 129449902
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 145456472
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300545
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18298808
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18308469
(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
5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18299046
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22703943
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18299449
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18302165

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18300557) is 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid is CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?
The InChIKey is DURRDWYUONQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O8/c1-10(2)7-11(21)16(28)24-14(9-25)18(30)22-12(5-3-4-6-20)17(29)23-13(19(31)32)8-15(26)27/h10-14,25H,3-9,20-21H2,1-2H3,(H,22,30)(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid?
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 461.52 g/mol, XLogP of -2.51, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18300557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).