(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

C15H26N4O6 — CID 145457418

IUPAC(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C15H26N4O6/c16-6-2-1-4-10(15(24)25)18-14(23)11(8-12(20)21)19-13(22)9-5-3-7-17-9/h9-11,17H,1-8,16H2,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,11-/m0/s1
InChIKeyXKHCJJPNXFBADI-DCAQKATOSA-N
MW358.40 g/mol
LogP-1.60
Rot. Bonds11

About (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 145457418) has the molecular formula C15H26N4O6 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
PubChem CID145457418
Molecular FormulaC15H26N4O6
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C15H26N4O6/c16-6-2-1-4-10(15(24)25)18-14(23)11(8-12(20)21)19-13(22)9-5-3-7-17-9/h9-11,17H,1-8,16H2,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,11-/m0/s1
InChIKeyXKHCJJPNXFBADI-DCAQKATOSA-N
XLogP-1.60
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
CID 67743849
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743850
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743848
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232
(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 145457434
2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223477
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
4-amino-2-[[3-carboxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-4-oxobutanoic acid
CID 18223476
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 10142432
2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanedioic acid
CID 18223690
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 145457422

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid (CID 145457418) is (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is XKHCJJPNXFBADI-DCAQKATOSA-N. The full InChI is InChI=1S/C15H26N4O6/c16-6-2-1-4-10(15(24)25)18-14(23)11(8-12(20)21)19-13(22)9-5-3-7-17-9/h9-11,17H,1-8,16H2,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 358.40 g/mol, XLogP of -1.60, 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)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 145457418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).