(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid

C14H24N6O4 — CID 57365345

IUPAC(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)CN)C(=O)O
InChIInChI=1S/C14H24N6O4/c15-4-2-1-3-9(14(23)24)20-13(22)10(19-12(21)8-16)7-11-17-5-6-18-11/h5-6,9-10H,1-4,7-8,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyGSUKPJSGTUCPTL-UWVGGRQHSA-N
MW340.38 g/mol
LogP-1.91
Rot. Bonds11

About (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid (PubChem CID 57365345) has the molecular formula C14H24N6O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid
PubChem CID57365345
Molecular FormulaC14H24N6O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)CN)C(=O)O
InChIInChI=1S/C14H24N6O4/c15-4-2-1-3-9(14(23)24)20-13(22)10(19-12(21)8-16)7-11-17-5-6-18-11/h5-6,9-10H,1-4,7-8,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t9-,10-/m0/s1
InChIKeyGSUKPJSGTUCPTL-UWVGGRQHSA-N
XLogP-1.91
TPSA176.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid (CID 57365345) is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1ncc[nH]1)NC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid?
The InChIKey is GSUKPJSGTUCPTL-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N6O4/c15-4-2-1-3-9(14(23)24)20-13(22)10(19-12(21)8-16)7-11-17-5-6-18-11/h5-6,9-10H,1-4,7-8,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t9-,10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid has a molecular weight of 340.38 g/mol, XLogP of -1.91, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-2-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 57365345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).