(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid

C15H21N3O4 — CID 7010495

IUPAC(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
InChIKeyLRCZLURYHGISRZ-LBPRGKRZSA-N
MW307.35 g/mol
LogP0.11
Rot. Bonds9

About (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid

(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid (PubChem CID 7010495) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
PubChem CID7010495
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
InChIKeyLRCZLURYHGISRZ-LBPRGKRZSA-N
XLogP0.11
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.11
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)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18487770
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 59710612
N-[2-(2-aminoethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119384286
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
2-[(2-benzamidoacetyl)amino]propanedioic acid
CID 44626300
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid (CID 7010495) is (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid is NCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid?
The InChIKey is LRCZLURYHGISRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid?
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid has a molecular weight of 307.35 g/mol, XLogP of 0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid is sourced from PubChem (CID 7010495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).