(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid

C16H24N2O4 — CID 71314526

IUPAC(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
SMILESNCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O4/c17-11-5-4-8-13(15(19)20)18-14(16(21)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11,17H2,(H,19,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyCJPMLWRZFHGSOZ-UONOGXRCSA-N
MW308.38 g/mol
LogP1.24
Rot. Bonds11

About (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid

(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid (PubChem CID 71314526) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
PubChem CID71314526
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
SMILESNCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C16H24N2O4/c17-11-5-4-8-13(15(19)20)18-14(16(21)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11,17H2,(H,19,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyCJPMLWRZFHGSOZ-UONOGXRCSA-N
XLogP1.24
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
2-[(2R)-5-amino-2-[(1-carboxy-3-phenylpropyl)amino]pentanoyl]cyclopentane-1-carboxylic acid
CID 59995722
(2S)-2-[[6-amino-1-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
CID 57029264
(2S)-2-acetyl-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 140576460
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid
CID 175695977
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid (CID 71314526) is (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid is NCCCC[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid?
The InChIKey is CJPMLWRZFHGSOZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O4/c17-11-5-4-8-13(15(19)20)18-14(16(21)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11,17H2,(H,19,20)(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid is sourced from PubChem (CID 71314526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).