benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H26N2O4 — CID 101336347

IUPACbenzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-15(2)19(23-21(26)27-14-16-9-5-3-6-10-16)20(25)22-18(13-24)17-11-7-4-8-12-17/h3-12,15,18-19,24H,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-,19-/m0/s1
InChIKeyKUTGJRPNMAZSGN-OALUTQOASA-N
MW370.45 g/mol
LogP2.79
Rot. Bonds8

About benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 101336347) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID101336347
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebenzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-15(2)19(23-21(26)27-14-16-9-5-3-6-10-16)20(25)22-18(13-24)17-11-7-4-8-12-17/h3-12,15,18-19,24H,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-,19-/m0/s1
InChIKeyKUTGJRPNMAZSGN-OALUTQOASA-N
XLogP2.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336346
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
CID 18725857
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10741394
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 101336347) is benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KUTGJRPNMAZSGN-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(2)19(23-21(26)27-14-16-9-5-3-6-10-16)20(25)22-18(13-24)17-11-7-4-8-12-17/h3-12,15,18-19,24H,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 2.79, 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-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 101336347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).