benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate

C24H31N3O4 — CID 34596309

IUPACbenzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C24H31N3O4/c1-16(2)14-21(28)25-19-10-12-20(13-11-19)26-23(29)22(17(3)4)27-24(30)31-15-18-8-6-5-7-9-18/h5-13,16-17,22H,14-15H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyFRAVJBJDMXEFHA-QFIPXVFZSA-N
MW425.53 g/mol
LogP4.56
Rot. Bonds9

About benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 34596309) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
PubChem CID34596309
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C24H31N3O4/c1-16(2)14-21(28)25-19-10-12-20(13-11-19)26-23(29)22(17(3)4)27-24(30)31-15-18-8-6-5-7-9-18/h5-13,16-17,22H,14-15H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyFRAVJBJDMXEFHA-QFIPXVFZSA-N
XLogP4.56
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9210795
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate (CID 34596309) is benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate is CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is FRAVJBJDMXEFHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16(2)14-21(28)25-19-10-12-20(13-11-19)26-23(29)22(17(3)4)27-24(30)31-15-18-8-6-5-7-9-18/h5-13,16-17,22H,14-15H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 34596309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).