(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid

C20H23N3O5 — CID 68819430

IUPAC(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)cc(C)c1C(=O)N[C@@H](CN)C(=O)O
InChIInChI=1S/C20H23N3O5/c1-11-6-14(18(25)22-10-13-4-3-5-15(24)8-13)7-12(2)17(11)19(26)23-16(9-21)20(27)28/h3-8,16,24H,9-10,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-/m0/s1
InChIKeyWBWPIAPRCKTBCV-INIZCTEOSA-N
MW385.42 g/mol
LogP1.08
Rot. Bonds7

About (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid

(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid (PubChem CID 68819430) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
PubChem CID68819430
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)cc(C)c1C(=O)N[C@@H](CN)C(=O)O
InChIInChI=1S/C20H23N3O5/c1-11-6-14(18(25)22-10-13-4-3-5-15(24)8-13)7-12(2)17(11)19(26)23-16(9-21)20(27)28/h3-8,16,24H,9-10,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-/m0/s1
InChIKeyWBWPIAPRCKTBCV-INIZCTEOSA-N
XLogP1.08
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 131723041
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid
CID 142649921
2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
CID 141037797
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
N-[(3-hydroxyphenyl)methyl]-4-propan-2-ylbenzamide
CID 47292127
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid (CID 68819430) is (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid is Cc1cc(C(=O)NCc2cccc(O)c2)cc(C)c1C(=O)N[C@@H](CN)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The InChIKey is WBWPIAPRCKTBCV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-11-6-14(18(25)22-10-13-4-3-5-15(24)8-13)7-12(2)17(11)19(26)23-16(9-21)20(27)28/h3-8,16,24H,9-10,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.08, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 68819430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).