(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H27NO7 — CID 118293648

IUPAC(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(28)24-19(20(25)26)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)21(27)29-4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,25,26)/t19-/m0/s1
InChIKeySQRYGQBMCGKILM-IBGZPJMESA-N
MW429.47 g/mol
LogP3.57
Rot. Bonds8

About (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 118293648) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID118293648
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIInChI=1S/C23H27NO7/c1-23(2,3)31-22(28)24-19(20(25)26)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)21(27)29-4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,25,26)/t19-/m0/s1
InChIKeySQRYGQBMCGKILM-IBGZPJMESA-N
XLogP3.57
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 118293648) is (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1ccc(COc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SQRYGQBMCGKILM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO7/c1-23(2,3)31-22(28)24-19(20(25)26)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)21(27)29-4/h5-12,19H,13-14H2,1-4H3,(H,24,28)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 429.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 118293648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).