(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C14H26N4O4S — CID 145457434

IUPAC(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C14H26N4O4S/c15-6-2-1-4-10(14(21)22)17-13(20)11(8-23)18-12(19)9-5-3-7-16-9/h9-11,16,23H,1-8,15H2,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyOLTFZQIYCNOBLI-DCAQKATOSA-N
MW346.45 g/mol
LogP-1.15
Rot. Bonds10

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 145457434) has the molecular formula C14H26N4O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
PubChem CID145457434
Molecular FormulaC14H26N4O4S
Molecular Weight346.45 g/mol
Exact Mass346.17
IUPAC Name(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C14H26N4O4S/c15-6-2-1-4-10(14(21)22)17-13(20)11(8-23)18-12(19)9-5-3-7-16-9/h9-11,16,23H,1-8,15H2,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyOLTFZQIYCNOBLI-DCAQKATOSA-N
XLogP-1.15
TPSA133.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]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-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448
2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18223497
(2S)-6-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 71357794
(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
(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
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 11505426
(2S)-6-amino-2-[[(2R)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 71422927

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 145457434) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
The InChIKey is OLTFZQIYCNOBLI-DCAQKATOSA-N. The full InChI is InChI=1S/C14H26N4O4S/c15-6-2-1-4-10(14(21)22)17-13(20)11(8-23)18-12(19)9-5-3-7-16-9/h9-11,16,23H,1-8,15H2,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 346.45 g/mol, XLogP of -1.15, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 145457434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).