benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate

C16H23N3O4 — CID 51648070

IUPACbenzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23N3O4/c1-3-11(2)14(19-16(17)22)15(21)18-9-13(20)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,18,21)(H3,17,19,22)/t11-,14+/m1/s1
InChIKeyAXRTXSLLBAMENN-RISCZKNCSA-N
MW321.38 g/mol
LogP0.93
Rot. Bonds8

About benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate

benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate (PubChem CID 51648070) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
PubChem CID51648070
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namebenzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23N3O4/c1-3-11(2)14(19-16(17)22)15(21)18-9-13(20)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,18,21)(H3,17,19,22)/t11-,14+/m1/s1
InChIKeyAXRTXSLLBAMENN-RISCZKNCSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[(2S,3S)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate
CID 7613315
benzyl 2-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]acetate
CID 7613309
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 21142141
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate (CID 51648070) is benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate is CC[C@@H](C)[C@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate?
The InChIKey is AXRTXSLLBAMENN-RISCZKNCSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-11(2)14(19-16(17)22)15(21)18-9-13(20)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,18,21)(H3,17,19,22)/t11-,14+/m1/s1.
What are the key properties of benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate?
benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate has a molecular weight of 321.38 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,3R)-2-(carbamoylamino)-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 51648070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).