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

C18H26N2O7 — CID 70259809

IUPAC(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C[C@H](NC(=O)N(CC(C)C)C[C@H](O)C(=O)O)C(=O)O)c1
InChIInChI=1S/C18H26N2O7/c1-11(2)9-20(10-15(21)17(24)25)18(26)19-14(16(22)23)8-12-5-4-6-13(7-12)27-3/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyCTGDSOWSJVOEFD-GJZGRUSLSA-N
MW382.41 g/mol
LogP0.80
Rot. Bonds10

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

(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 70259809) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
PubChem CID70259809
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C[C@H](NC(=O)N(CC(C)C)C[C@H](O)C(=O)O)C(=O)O)c1
InChIInChI=1S/C18H26N2O7/c1-11(2)9-20(10-15(21)17(24)25)18(26)19-14(16(22)23)8-12-5-4-6-13(7-12)27-3/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyCTGDSOWSJVOEFD-GJZGRUSLSA-N
XLogP0.80
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(6-methoxynaphthalen-2-yl)propanoic acid
CID 70258797
(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-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid (CID 70259809) is (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid is COc1cccc(C[C@H](NC(=O)N(CC(C)C)C[C@H](O)C(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is CTGDSOWSJVOEFD-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O7/c1-11(2)9-20(10-15(21)17(24)25)18(26)19-14(16(22)23)8-12-5-4-6-13(7-12)27-3/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-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid?
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 382.41 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 70259809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).