benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate

C26H31ClN2O6 — CID 10577409

IUPACbenzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C26H31ClN2O6/c1-26(2,3)35-25(33)29-21(14-18-10-6-4-7-11-18)24(32)28-20(22(30)16-27)15-23(31)34-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyOLOKGZQJHFQNGP-SFTDATJTSA-N
MW503.00 g/mol
LogP3.55
Rot. Bonds11

About benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate

benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate (PubChem CID 10577409) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate
PubChem CID10577409
Molecular FormulaC26H31ClN2O6
Molecular Weight503.00 g/mol
Exact Mass502.19
IUPAC Namebenzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C26H31ClN2O6/c1-26(2,3)35-25(33)29-21(14-18-10-6-4-7-11-18)24(32)28-20(22(30)16-27)15-23(31)34-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1
InChIKeyOLOKGZQJHFQNGP-SFTDATJTSA-N
XLogP3.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 154718207
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
CID 11561288

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate?
The IUPAC name of benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate (CID 10577409) is benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate.
What is the SMILES notation for benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate?
The canonical SMILES for benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate?
The InChIKey is OLOKGZQJHFQNGP-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-26(2,3)35-25(33)29-21(14-18-10-6-4-7-11-18)24(32)28-20(22(30)16-27)15-23(31)34-17-19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3,(H,28,32)(H,29,33)/t20-,21-/m0/s1.
What are the key properties of benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate?
benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate has a molecular weight of 503.00 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-5-chloro-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 10577409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).