(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid

C18H26N2O6 — CID 70259763

IUPAC(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-12(2)10-20(11-15(21)17(24)25)18(26)19-14(16(22)23)9-8-13-6-4-3-5-7-13/h3-7,12,14-15,21H,8-11H2,1-2H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyXCEDSUCAABAGPW-GJZGRUSLSA-N
MW366.41 g/mol
LogP1.19
Rot. Bonds10

About (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid (PubChem CID 70259763) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
PubChem CID70259763
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O6/c1-12(2)10-20(11-15(21)17(24)25)18(26)19-14(16(22)23)9-8-13-6-4-3-5-7-13/h3-7,12,14-15,21H,8-11H2,1-2H3,(H,19,26)(H,22,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyXCEDSUCAABAGPW-GJZGRUSLSA-N
XLogP1.19
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 70259828
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 70259214
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 70258202
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 70259809
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(3-phenylphenyl)propanoic acid
CID 70133950
(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)-3-amino-2-hydroxy-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanamide
CID 70258750
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid (CID 70259763) is (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid is CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid?
The InChIKey is XCEDSUCAABAGPW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-12(2)10-20(11-15(21)17(24)25)18(26)19-14(16(22)23)9-8-13-6-4-3-5-7-13/h3-7,12,14-15,21H,8-11H2,1-2H3,(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]-4-phenylbutanoic acid?
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid has a molecular weight of 366.41 g/mol, XLogP of 1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70259763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).