(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid

C16H21N3O4 — CID 10381271

IUPAC(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C1NCCC[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)O)N1
InChIInChI=1S/C16H21N3O4/c20-14(12-7-4-10-17-16(23)19-12)18-13(15(21)22)9-8-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,20)(H,21,22)(H2,17,19,23)/t12-,13-/m0/s1
InChIKeyLKAXKWAMJRIBKL-STQMWFEESA-N
MW319.36 g/mol
LogP0.65
Rot. Bonds6

About (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid

(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 10381271) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID10381271
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C1NCCC[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)O)N1
InChIInChI=1S/C16H21N3O4/c20-14(12-7-4-10-17-16(23)19-12)18-13(15(21)22)9-8-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,20)(H,21,22)(H2,17,19,23)/t12-,13-/m0/s1
InChIKeyLKAXKWAMJRIBKL-STQMWFEESA-N
XLogP0.65
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
(2S)-2-(morpholine-3-carbonylamino)-4-phenylbutanoic acid
CID 104983382
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
5-oxo-N-[1-oxo-3-phenyl-1-(pyrrolidine-2-carbonylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 69292399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid (CID 10381271) is (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid is O=C1NCCC[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)O)N1.
What is the InChIKey of (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is LKAXKWAMJRIBKL-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N3O4/c20-14(12-7-4-10-17-16(23)19-12)18-13(15(21)22)9-8-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,18,20)(H,21,22)(H2,17,19,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 319.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 10381271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).