(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid

C17H26N2O5 — CID 12945733

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1
InChIKeyCIXFVWODUHVKQG-ILXRZTDVSA-N
MW338.40 g/mol
LogP0.54
Rot. Bonds9

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid (PubChem CID 12945733) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid
PubChem CID12945733
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1
InChIKeyCIXFVWODUHVKQG-ILXRZTDVSA-N
XLogP0.54
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

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CID 23625799
DL-Leu-DL-Tyr
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Val-Tyr
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CID 71587774
Oleoyl Tyrosine
CID 52922062
N-Acetyl-L-tyrosine ethyl ester
CID 13289
1-[2-(8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-YL)-2-hydroxy-ethyl]-piperidine-2-carboxylic acid tert-butylamide
CID 444480
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
N-Dodecanoyl-L-Tyrosine
CID 6710104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid (CID 12945733) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid is COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
The InChIKey is CIXFVWODUHVKQG-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid has a molecular weight of 338.40 g/mol, XLogP of 0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 12945733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).