(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid

C18H25FN2O4 — CID 120695191

IUPAC(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CC(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H25FN2O4/c1-11(2)7-15(18(24)25)21-17(23)10-20-16(22)8-12(3)13-5-4-6-14(19)9-13/h4-6,9,11-12,15H,7-8,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t12?,15-/m0/s1
InChIKeyQPLCBATUESIYBG-CVRLYYSRSA-N
MW352.41 g/mol
LogP2.05
Rot. Bonds9

About (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695191) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695191
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CC(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C18H25FN2O4/c1-11(2)7-15(18(24)25)21-17(23)10-20-16(22)8-12(3)13-5-4-6-14(19)9-13/h4-6,9,11-12,15H,7-8,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t12?,15-/m0/s1
InChIKeyQPLCBATUESIYBG-CVRLYYSRSA-N
XLogP2.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
CID 97323884
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(3-fluorophenyl)-N-[2-(methylamino)ethyl]butanamide
CID 119501543
(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695779
N-[2-(ethylamino)ethyl]-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119506390
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
3-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]butanamide
CID 111485734
4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
CID 119200963
N-(2-amino-2-ethylbutyl)-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119641244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid (CID 120695191) is (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)CC(C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is QPLCBATUESIYBG-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-11(2)7-15(18(24)25)21-17(23)10-20-16(22)8-12(3)13-5-4-6-14(19)9-13/h4-6,9,11-12,15H,7-8,10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 352.41 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).