(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid

C28H37N3O7 — CID 167069743

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7/c1-18(24(33)29-22(26(35)36)16-20-12-14-21(32)15-13-20)30(5)25(34)23(17-19-10-8-7-9-11-19)31(6)27(37)38-28(2,3)4/h7-15,18,22-23,32H,16-17H2,1-6H3,(H,29,33)(H,35,36)/t18-,22-,23?/m0/s1
InChIKeyOBHWWKQRVSHXTC-OFSKKJKASA-N
MW527.62 g/mol
LogP2.83
Rot. Bonds10

About (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 167069743) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID167069743
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7/c1-18(24(33)29-22(26(35)36)16-20-12-14-21(32)15-13-20)30(5)25(34)23(17-19-10-8-7-9-11-19)31(6)27(37)38-28(2,3)4/h7-15,18,22-23,32H,16-17H2,1-6H3,(H,29,33)(H,35,36)/t18-,22-,23?/m0/s1
InChIKeyOBHWWKQRVSHXTC-OFSKKJKASA-N
XLogP2.83
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid
CID 164977053
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
[5-[2-[[3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxyphenyl]boronic acid
CID 78159495
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid (CID 167069743) is (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid is C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is OBHWWKQRVSHXTC-OFSKKJKASA-N. The full InChI is InChI=1S/C28H37N3O7/c1-18(24(33)29-22(26(35)36)16-20-12-14-21(32)15-13-20)30(5)25(34)23(17-19-10-8-7-9-11-19)31(6)27(37)38-28(2,3)4/h7-15,18,22-23,32H,16-17H2,1-6H3,(H,29,33)(H,35,36)/t18-,22-,23?/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 527.62 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 167069743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).