(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid

C14H20ClN3O3 — CID 69230374

IUPAC(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CNc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClN3O3/c15-10-4-3-5-11(8-10)17-9-13(19)18-12(14(20)21)6-1-2-7-16/h3-5,8,12,17H,1-2,6-7,9,16H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyJPEBHGPCOZHHCX-LBPRGKRZSA-N
MW313.78 g/mol
LogP1.45
Rot. Bonds9

About (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid (PubChem CID 69230374) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid
PubChem CID69230374
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)CNc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClN3O3/c15-10-4-3-5-11(8-10)17-9-13(19)18-12(14(20)21)6-1-2-7-16/h3-5,8,12,17H,1-2,6-7,9,16H2,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyJPEBHGPCOZHHCX-LBPRGKRZSA-N
XLogP1.45
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.45
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

6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
CID 69109669
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
2-amino-3-(3-chloroanilino)propanoic acid
CID 103234190
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
2-(3-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54809235
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969
2-(3-chloroanilino)-N-(1-phenylpropyl)acetamide
CID 54809039
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid (CID 69230374) is (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)CNc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid?
The InChIKey is JPEBHGPCOZHHCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c15-10-4-3-5-11(8-10)17-9-13(19)18-12(14(20)21)6-1-2-7-16/h3-5,8,12,17H,1-2,6-7,9,16H2,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid has a molecular weight of 313.78 g/mol, XLogP of 1.45, 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-(3-chloroanilino)acetyl]amino]hexanoic acid is sourced from PubChem (CID 69230374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).