benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate

C14H18N2O4 — CID 22853810

IUPACbenzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@@H](C)C=O
InChIInChI=1S/C14H18N2O4/c1-10(8-17)16(13(18)11(2)15)14(19)20-9-12-6-4-3-5-7-12/h3-8,10-11H,9,15H2,1-2H3/t10-,11-/m0/s1
InChIKeyUTOIYUFTRYEOBG-QWRGUYRKSA-N
MW278.31 g/mol
LogP1.09
Rot. Bonds5

About benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate (PubChem CID 22853810) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
PubChem CID22853810
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namebenzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@@H](C)C=O
InChIInChI=1S/C14H18N2O4/c1-10(8-17)16(13(18)11(2)15)14(19)20-9-12-6-4-3-5-7-12/h3-8,10-11H,9,15H2,1-2H3/t10-,11-/m0/s1
InChIKeyUTOIYUFTRYEOBG-QWRGUYRKSA-N
XLogP1.09
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
benzyl N-(4-chlorophenyl)-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 54159732
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
benzyl N,N-dimethylcarbamate
CID 12963450
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
CID 173256765

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate (CID 22853810) is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate is C[C@H](N)C(=O)N(C(=O)OCc1ccccc1)[C@@H](C)C=O.
What is the InChIKey of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate?
The InChIKey is UTOIYUFTRYEOBG-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(8-17)16(13(18)11(2)15)14(19)20-9-12-6-4-3-5-7-12/h3-8,10-11H,9,15H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate has a molecular weight of 278.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22853810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).