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

C16H23N3O4 — CID 45049798

IUPACbenzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-3-7-13(14(17)20)19-15(21)11(2)18-16(22)23-10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,13-/m0/s1
InChIKeyNBLGPPBCDDOBNI-AAEUAGOBSA-N
MW321.38 g/mol
LogP1.07
Rot. Bonds8

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

benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 45049798) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID45049798
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H23N3O4/c1-3-7-13(14(17)20)19-15(21)11(2)18-16(22)23-10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,13-/m0/s1
InChIKeyNBLGPPBCDDOBNI-AAEUAGOBSA-N
XLogP1.07
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
2-[4-amino-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]sulfanylacetate
CID 101132896
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 45049798) is benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NBLGPPBCDDOBNI-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-7-13(14(17)20)19-15(21)11(2)18-16(22)23-10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 45049798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).