benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate

C24H27ClN4O5 — CID 154387298

IUPACbenzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate
SMILESC[C@H](N)C(=O)N(C(=O)OCc1ccccc1)C(C(=O)[C@@H](N)Cc1ccccc1)C1CC(Cl)=NO1
InChIInChI=1S/C24H27ClN4O5/c1-15(26)23(31)29(24(32)33-14-17-10-6-3-7-11-17)21(19-13-20(25)28-34-19)22(30)18(27)12-16-8-4-2-5-9-16/h2-11,15,18-19,21H,12-14,26-27H2,1H3/t15-,18-,19?,21?/m0/s1
InChIKeyCMACWDPDLOWGDH-IZONFDKKSA-N
MW486.96 g/mol
LogP2.35
Rot. Bonds9

About benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate

benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate (PubChem CID 154387298) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate
PubChem CID154387298
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Namebenzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate
SMILESC[C@H](N)C(=O)N(C(=O)OCc1ccccc1)C(C(=O)[C@@H](N)Cc1ccccc1)C1CC(Cl)=NO1
InChIInChI=1S/C24H27ClN4O5/c1-15(26)23(31)29(24(32)33-14-17-10-6-3-7-11-17)21(19-13-20(25)28-34-19)22(30)18(27)12-16-8-4-2-5-9-16/h2-11,15,18-19,21H,12-14,26-27H2,1H3/t15-,18-,19?,21?/m0/s1
InChIKeyCMACWDPDLOWGDH-IZONFDKKSA-N
XLogP2.35
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54205679
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638310
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
CID 90704407
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638248
2-[[(2S)-2-amino-3-phenylpropanoyl]-phenylmethoxycarbonylamino]acetic acid
CID 70053043
benzyl N-[(2S,3S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 54321129

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate?
The IUPAC name of benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate (CID 154387298) is benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate is C[C@H](N)C(=O)N(C(=O)OCc1ccccc1)C(C(=O)[C@@H](N)Cc1ccccc1)C1CC(Cl)=NO1.
What is the InChIKey of benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate?
The InChIKey is CMACWDPDLOWGDH-IZONFDKKSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-15(26)23(31)29(24(32)33-14-17-10-6-3-7-11-17)21(19-13-20(25)28-34-19)22(30)18(27)12-16-8-4-2-5-9-16/h2-11,15,18-19,21H,12-14,26-27H2,1H3/t15-,18-,19?,21?/m0/s1.
What are the key properties of benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate?
benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate has a molecular weight of 486.96 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-amino-1-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-oxo-4-phenylbutyl]-N-[(2S)-2-aminopropanoyl]carbamate is sourced from PubChem (CID 154387298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).