benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate

C24H29N3O6 — CID 26794712

IUPACbenzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C24H29N3O6/c1-16(2)21(27-24(31)33-15-18-11-7-4-8-12-18)23(30)26-19(22(25)29)13-20(28)32-14-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t19-,21+/m1/s1
InChIKeyOLSOIUUYIOLOTR-CTNGQTDRSA-N
MW455.51 g/mol
LogP2.04
Rot. Bonds11

About benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate

benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate (PubChem CID 26794712) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
PubChem CID26794712
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namebenzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C24H29N3O6/c1-16(2)21(27-24(31)33-15-18-11-7-4-8-12-18)23(30)26-19(22(25)29)13-20(28)32-14-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t19-,21+/m1/s1
InChIKeyOLSOIUUYIOLOTR-CTNGQTDRSA-N
XLogP2.04
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate (CID 26794712) is benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate?
The InChIKey is OLSOIUUYIOLOTR-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-16(2)21(27-24(31)33-15-18-11-7-4-8-12-18)23(30)26-19(22(25)29)13-20(28)32-14-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3,(H2,25,29)(H,26,30)(H,27,31)/t19-,21+/m1/s1.
What are the key properties of benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate?
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate has a molecular weight of 455.51 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 26794712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).