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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Launch Full Analysis

Related Compounds

(3S)-3-amino-5-cyclohexyl-9-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-3H-1,4-benzodiazepin-2-one
CID 70124592
(3S)-3-amino-5-cyclohexyl-1-(2-cyclopropyl-2-oxoethyl)-9-methyl-3H-1,4-benzodiazepin-2-one
CID 70125524
3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-cyclopropyl-9-methyl-3H-1,4-benzodiazepin-2-one
CID 10641798
3-amino-6-[(2R)-2-amino-3-phenylpropanoyl]-5-cyclohexyl-1-methyl-3H-1,4-benzodiazepin-2-one
CID 67703627
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
2-[4-[[(3S)-5-cyclohexyl-2-oxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]methyl]phenyl]guanidine
CID 53322658
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776
(4-nitrophenyl) N-[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 18656041
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
tert-butyl (2R)-2-[(3R)-3-amino-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl]-5,5-dimethylazepane-1-carboxylate
CID 10836933
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
CID 10188438
N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide
CID 67909007

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).