(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid

C15H21N3O3 — CID 61193066

IUPAC(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
SMILESCN1CCCN(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C15H21N3O3/c1-17-8-5-9-18(11-10-17)15(21)16-13(14(19)20)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,16,21)(H,19,20)/t13-/m1/s1
InChIKeySJIYHSZTWYLUOA-CYBMUJFWSA-N
MW291.35 g/mol
LogP1.16
Rot. Bonds3

About (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid

(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid (PubChem CID 61193066) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
PubChem CID61193066
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
SMILESCN1CCCN(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C15H21N3O3/c1-17-8-5-9-18(11-10-17)15(21)16-13(14(19)20)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,16,21)(H,19,20)/t13-/m1/s1
InChIKeySJIYHSZTWYLUOA-CYBMUJFWSA-N
XLogP1.16
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289027
N-[(1R)-3-amino-2-oxo-1-phenylpropyl]-4-methylpiperazine-1-carboxamide
CID 134270706
(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862
methyl 2-phenyl-2-(pyrrolidine-1-carbonylamino)acetate
CID 79161746
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid (CID 61193066) is (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid is CN1CCCN(C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is SJIYHSZTWYLUOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-8-5-9-18(11-10-17)15(21)16-13(14(19)20)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,16,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 61193066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).