(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid

C19H29NO4 — CID 7126466

IUPAC(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid
SMILESCCCCOc1ccc(C(=O)CCN[C@H](C(=O)O)[C@H](C)CC)cc1
InChIInChI=1S/C19H29NO4/c1-4-6-13-24-16-9-7-15(8-10-16)17(21)11-12-20-18(19(22)23)14(3)5-2/h7-10,14,18,20H,4-6,11-13H2,1-3H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyLWUHBOOSZNTMQV-KDOFPFPSSA-N
MW335.44 g/mol
LogP3.53
Rot. Bonds12

About (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid (PubChem CID 7126466) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid
PubChem CID7126466
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid
SMILESCCCCOc1ccc(C(=O)CCN[C@H](C(=O)O)[C@H](C)CC)cc1
InChIInChI=1S/C19H29NO4/c1-4-6-13-24-16-9-7-15(8-10-16)17(21)11-12-20-18(19(22)23)14(3)5-2/h7-10,14,18,20H,4-6,11-13H2,1-3H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyLWUHBOOSZNTMQV-KDOFPFPSSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-hydroxybutanoic acid
CID 3516328
(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
CID 70679366

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid (CID 7126466) is (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid is CCCCOc1ccc(C(=O)CCN[C@H](C(=O)O)[C@H](C)CC)cc1.
What is the InChIKey of (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid?
The InChIKey is LWUHBOOSZNTMQV-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H29NO4/c1-4-6-13-24-16-9-7-15(8-10-16)17(21)11-12-20-18(19(22)23)14(3)5-2/h7-10,14,18,20H,4-6,11-13H2,1-3H3,(H,22,23)/t14-,18+/m1/s1.
What are the key properties of (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid has a molecular weight of 335.44 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-(4-butoxyphenyl)-3-oxopropyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 7126466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).