benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate

C28H36N2O6 — CID 11071082

IUPACbenzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H36N2O6/c1-19(2)16-23(26(33)35-18-21-14-10-7-11-15-21)29-25(32)24(31)22(17-20-12-8-6-9-13-20)30-27(34)36-28(3,4)5/h6-15,19,22-23H,16-18H2,1-5H3,(H,29,32)(H,30,34)/t22-,23+/m1/s1
InChIKeyRTHNOANIQALQQH-PKTZIBPZSA-N
MW496.60 g/mol
LogP3.97
Rot. Bonds11

About benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate (PubChem CID 11071082) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
PubChem CID11071082
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Namebenzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H36N2O6/c1-19(2)16-23(26(33)35-18-21-14-10-7-11-15-21)29-25(32)24(31)22(17-20-12-8-6-9-13-20)30-27(34)36-28(3,4)5/h6-15,19,22-23H,16-18H2,1-5H3,(H,29,32)(H,30,34)/t22-,23+/m1/s1
InChIKeyRTHNOANIQALQQH-PKTZIBPZSA-N
XLogP3.97
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
benzyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioyl]amino]butanoate
CID 10863659
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate (CID 11071082) is benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate is CC(C)C[C@H](NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate?
The InChIKey is RTHNOANIQALQQH-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-19(2)16-23(26(33)35-18-21-14-10-7-11-15-21)29-25(32)24(31)22(17-20-12-8-6-9-13-20)30-27(34)36-28(3,4)5/h6-15,19,22-23H,16-18H2,1-5H3,(H,29,32)(H,30,34)/t22-,23+/m1/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate has a molecular weight of 496.60 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate is sourced from PubChem (CID 11071082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).