[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C24H34N4O4 — CID 68686494

IUPAC[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H34N4O4/c1-24(2,3)21(26-23(31)32)22(30)27-28(15-18-12-8-5-9-13-18)16-20(29)19(25)14-17-10-6-4-7-11-17/h4-13,19-21,26,29H,14-16,25H2,1-3H3,(H,27,30)(H,31,32)/t19-,20-,21+/m0/s1
InChIKeyCSNVGDICQGPJAE-PCCBWWKXSA-N
MW442.56 g/mol
LogP2.13
Rot. Bonds10

About [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68686494) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68686494
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H34N4O4/c1-24(2,3)21(26-23(31)32)22(30)27-28(15-18-12-8-5-9-13-18)16-20(29)19(25)14-17-10-6-4-7-11-17/h4-13,19-21,26,29H,14-16,25H2,1-3H3,(H,27,30)(H,31,32)/t19-,20-,21+/m0/s1
InChIKeyCSNVGDICQGPJAE-PCCBWWKXSA-N
XLogP2.13
TPSA127.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792623
methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 87349548
tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
CID 23382081
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
CID 18426578
methyl N-[(2S)-1-[2-[[4-(3,4-dihydropyridin-6-yl)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70897499
methyl N-[1-[2-[(3S)-2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 56971648
methyl N-[(2S)-1-[2-[(2R,3R)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90944682
[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid
CID 143614480
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087
methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146019151

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68686494) is [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is CSNVGDICQGPJAE-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-24(2,3)21(26-23(31)32)22(30)27-28(15-18-12-8-5-9-13-18)16-20(29)19(25)14-17-10-6-4-7-11-17/h4-13,19-21,26,29H,14-16,25H2,1-3H3,(H,27,30)(H,31,32)/t19-,20-,21+/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 442.56 g/mol, XLogP of 2.13, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68686494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).