methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H29ClN2O5 — CID 70085896

IUPACmethyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cc3ccccc3)c(Cl)c[nH]c2=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29ClN2O5/c1-27(2,3)35-26(33)30-22(25(32)34-4)15-18-10-12-19(13-11-18)23-20(21(28)16-29-24(23)31)14-17-8-6-5-7-9-17/h5-13,16,22H,14-15H2,1-4H3,(H,29,31)(H,30,33)/t22-/m0/s1
InChIKeyHMRZQIVVMTWNAS-QFIPXVFZSA-N
MW496.99 g/mol
LogP4.89
Rot. Bonds7

About methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70085896) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID70085896
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Namemethyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cc3ccccc3)c(Cl)c[nH]c2=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29ClN2O5/c1-27(2,3)35-26(33)30-22(25(32)34-4)15-18-10-12-19(13-11-18)23-20(21(28)16-29-24(23)31)14-17-8-6-5-7-9-17/h5-13,16,22H,14-15H2,1-4H3,(H,29,31)(H,30,33)/t22-/m0/s1
InChIKeyHMRZQIVVMTWNAS-QFIPXVFZSA-N
XLogP4.89
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
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
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70085896) is methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(Cc3ccccc3)c(Cl)c[nH]c2=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HMRZQIVVMTWNAS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-27(2,3)35-26(33)30-22(25(32)34-4)15-18-10-12-19(13-11-18)23-20(21(28)16-29-24(23)31)14-17-8-6-5-7-9-17/h5-13,16,22H,14-15H2,1-4H3,(H,29,31)(H,30,33)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 496.99 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-benzyl-5-chloro-2-oxo-1H-pyridin-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70085896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).