(2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide

C20H31FN2O4 — CID 159945430

IUPAC(2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide
SMILESCCC(NC(=O)[C@@H](N)CC(C)C)C(O)C(=O)CCc1cc(F)cc(OC)c1
InChIInChI=1S/C20H31FN2O4/c1-5-17(23-20(26)16(22)8-12(2)3)19(25)18(24)7-6-13-9-14(21)11-15(10-13)27-4/h9-12,16-17,19,25H,5-8,22H2,1-4H3,(H,23,26)/t16-,17?,19?/m0/s1
InChIKeyGHDCECSRMBEBHO-MUYFXNHWSA-N
MW382.48 g/mol
LogP1.97
Rot. Bonds11

About (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide

(2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide (PubChem CID 159945430) has the molecular formula C20H31FN2O4 and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide
PubChem CID159945430
Molecular FormulaC20H31FN2O4
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Name(2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide
SMILESCCC(NC(=O)[C@@H](N)CC(C)C)C(O)C(=O)CCc1cc(F)cc(OC)c1
InChIInChI=1S/C20H31FN2O4/c1-5-17(23-20(26)16(22)8-12(2)3)19(25)18(24)7-6-13-9-14(21)11-15(10-13)27-4/h9-12,16-17,19,25H,5-8,22H2,1-4H3,(H,23,26)/t16-,17?,19?/m0/s1
InChIKeyGHDCECSRMBEBHO-MUYFXNHWSA-N
XLogP1.97
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831725
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
(2R)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-4-methylpentanamide
CID 104903415
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
(2S)-2-amino-4-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61470844
2-amino-4-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472316
(2R)-1-(3-fluoro-5-methoxyphenyl)propan-2-amine
CID 124510333
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 174902616
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2S)-2-amino-N-[1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61179411
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 93359650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide (CID 159945430) is (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide is CCC(NC(=O)[C@@H](N)CC(C)C)C(O)C(=O)CCc1cc(F)cc(OC)c1.
What is the InChIKey of (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide?
The InChIKey is GHDCECSRMBEBHO-MUYFXNHWSA-N. The full InChI is InChI=1S/C20H31FN2O4/c1-5-17(23-20(26)16(22)8-12(2)3)19(25)18(24)7-6-13-9-14(21)11-15(10-13)27-4/h9-12,16-17,19,25H,5-8,22H2,1-4H3,(H,23,26)/t16-,17?,19?/m0/s1.
What are the key properties of (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide?
(2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide has a molecular weight of 382.48 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[7-(3-fluoro-5-methoxyphenyl)-4-hydroxy-5-oxoheptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 159945430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).