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

C17H25NO4 — CID 98851400

IUPAC(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)C[C@H](C)c1ccccc1OC)C(=O)O
InChIInChI=1S/C17H25NO4/c1-5-11(2)16(17(20)21)18-15(19)10-12(3)13-8-6-7-9-14(13)22-4/h6-9,11-12,16H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,12-,16+/m0/s1
InChIKeyUHOARNDMTODHPN-MQIPJXDCSA-N
MW307.39 g/mol
LogP2.80
Rot. Bonds8

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

(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid (PubChem CID 98851400) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
PubChem CID98851400
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)C[C@H](C)c1ccccc1OC)C(=O)O
InChIInChI=1S/C17H25NO4/c1-5-11(2)16(17(20)21)18-15(19)10-12(3)13-8-6-7-9-14(13)22-4/h6-9,11-12,16H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,12-,16+/m0/s1
InChIKeyUHOARNDMTODHPN-MQIPJXDCSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(2-methoxyphenyl)butanoylamino]-2-phenylacetic acid
CID 119367831
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
CID 120517404
(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695779
N-(2-aminoethyl)-3-(2-methoxyphenyl)butanamide
CID 119382744
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
methyl 2-[1-(2-methoxyphenyl)ethylamino]-3-methylpentanoate
CID 43732354
N-(3-aminobutyl)-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119495811

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid (CID 98851400) is (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)C[C@H](C)c1ccccc1OC)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid?
The InChIKey is UHOARNDMTODHPN-MQIPJXDCSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-11(2)16(17(20)21)18-15(19)10-12(3)13-8-6-7-9-14(13)22-4/h6-9,11-12,16H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,12-,16+/m0/s1.
What are the key properties of (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid?
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 98851400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).