phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C15H21N3O4 — CID 41329856

IUPACphenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1
InChIInChI=1S/C15H21N3O4/c1-3-10(2)17-14(20)12(9-13(16)19)18-15(21)22-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m1/s1
InChIKeyPQVCILAARQCCHF-PWSUYJOCSA-N
MW307.35 g/mol
LogP0.93
Rot. Bonds7

About phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 41329856) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID41329856
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namephenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1
InChIInChI=1S/C15H21N3O4/c1-3-10(2)17-14(20)12(9-13(16)19)18-15(21)22-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m1/s1
InChIKeyPQVCILAARQCCHF-PWSUYJOCSA-N
XLogP0.93
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 126010648
phenyl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 115674676
phenyl N-[(2S)-4-amino-1,4-dioxo-1-(4-phenylanilino)butan-2-yl]carbamate
CID 126007670
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
phenyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 18972767
phenyl N-[(2R)-4-amino-1-(2-methoxy-5-methylanilino)-1,4-dioxobutan-2-yl]carbamate
CID 126008822
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
phenyl N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 171980527
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 41329856) is phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is PQVCILAARQCCHF-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-10(2)17-14(20)12(9-13(16)19)18-15(21)22-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m1/s1.
What are the key properties of phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-4-amino-1-[[(2R)-butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 41329856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).