2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C17H21N3O3 — CID 175873138

IUPAC2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESN[C@H]1N=C(C2CCCCC2)c2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C17H21N3O3/c18-16-17(23)20(10-14(21)22)13-9-5-4-8-12(13)15(19-16)11-6-2-1-3-7-11/h4-5,8-9,11,16H,1-3,6-7,10,18H2,(H,21,22)/t16-/m0/s1
InChIKeyZGVMYBPZUZNVRT-INIZCTEOSA-N
MW315.37 g/mol
LogP1.77
Rot. Bonds3

About 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 175873138) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID175873138
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESN[C@H]1N=C(C2CCCCC2)c2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C17H21N3O3/c18-16-17(23)20(10-14(21)22)13-9-5-4-8-12(13)15(19-16)11-6-2-1-3-7-11/h4-5,8-9,11,16H,1-3,6-7,10,18H2,(H,21,22)/t16-/m0/s1
InChIKeyZGVMYBPZUZNVRT-INIZCTEOSA-N
XLogP1.77
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 175873138) is 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is N[C@H]1N=C(C2CCCCC2)c2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is ZGVMYBPZUZNVRT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O3/c18-16-17(23)20(10-14(21)22)13-9-5-4-8-12(13)15(19-16)11-6-2-1-3-7-11/h4-5,8-9,11,16H,1-3,6-7,10,18H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 175873138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).