(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid

C14H19Cl2N3O3 — CID 69109772

IUPAC(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H19Cl2N3O3/c15-10-5-4-9(7-11(10)16)8-18-14(22)19-12(13(20)21)3-1-2-6-17/h4-5,7,12H,1-3,6,8,17H2,(H,20,21)(H2,18,19,22)/t12-/m0/s1
InChIKeyVGZMZUVCBSUAKE-LBPRGKRZSA-N
MW348.23 g/mol
LogP2.37
Rot. Bonds8

About (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid

(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid (PubChem CID 69109772) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
PubChem CID69109772
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H19Cl2N3O3/c15-10-5-4-9(7-11(10)16)8-18-14(22)19-12(13(20)21)3-1-2-6-17/h4-5,7,12H,1-3,6,8,17H2,(H,20,21)(H2,18,19,22)/t12-/m0/s1
InChIKeyVGZMZUVCBSUAKE-LBPRGKRZSA-N
XLogP2.37
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
2-[(3,4-dichlorophenyl)methylcarbamoylamino]propanamide
CID 69169188
6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68548161
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
2-[(2,5-dichlorophenyl)methylcarbamoylamino]pentanoic acid
CID 65315785
(2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane
CID 143687261
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
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-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid (CID 69109772) is (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid?
The InChIKey is VGZMZUVCBSUAKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Cl2N3O3/c15-10-5-4-9(7-11(10)16)8-18-14(22)19-12(13(20)21)3-1-2-6-17/h4-5,7,12H,1-3,6,8,17H2,(H,20,21)(H2,18,19,22)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid?
(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid has a molecular weight of 348.23 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 69109772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).