(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid

C18H26N2O6 — CID 70258202

IUPAC(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)N(CC(C)C)CC(O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H26N2O6/c1-11(2)9-20(10-15(21)17(24)25)18(26)19-14(16(22)23)8-13-6-4-12(3)5-7-13/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15?/m0/s1
InChIKeySVCUSGVRVFUKPJ-MLCCFXAWSA-N
MW366.41 g/mol
LogP1.10
Rot. Bonds9

About (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid

(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 70258202) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID70258202
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)N(CC(C)C)CC(O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H26N2O6/c1-11(2)9-20(10-15(21)17(24)25)18(26)19-14(16(22)23)8-13-6-4-12(3)5-7-13/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15?/m0/s1
InChIKeySVCUSGVRVFUKPJ-MLCCFXAWSA-N
XLogP1.10
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 70259214
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 70259809
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259763
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
(2S)-2-[[[(2S)-3-amino-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanamide
CID 70258750
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 70258202) is (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C[C@H](NC(=O)N(CC(C)C)CC(O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is SVCUSGVRVFUKPJ-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-11(2)9-20(10-15(21)17(24)25)18(26)19-14(16(22)23)8-13-6-4-12(3)5-7-13/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid?
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 366.41 g/mol, XLogP of 1.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 70258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).