2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid

C15H21FN2O3 — CID 135362291

IUPAC2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESCCCC[C@H](N)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-2-3-7-12(17)14(19)18-13(15(20)21)9-10-5-4-6-11(16)8-10/h4-6,8,12-13H,2-3,7,9,17H2,1H3,(H,18,19)(H,20,21)/t12-,13?/m0/s1
InChIKeyXFIXURXQZMEIEL-UEWDXFNNSA-N
MW296.34 g/mol
LogP1.46
Rot. Bonds8

About 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid

2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 135362291) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID135362291
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESCCCC[C@H](N)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H21FN2O3/c1-2-3-7-12(17)14(19)18-13(15(20)21)9-10-5-4-6-11(16)8-10/h4-6,8,12-13H,2-3,7,9,17H2,1H3,(H,18,19)(H,20,21)/t12-,13?/m0/s1
InChIKeyXFIXURXQZMEIEL-UEWDXFNNSA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171159
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid
CID 155171140
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 135362291) is 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid is CCCC[C@H](N)C(=O)NC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is XFIXURXQZMEIEL-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-2-3-7-12(17)14(19)18-13(15(20)21)9-10-5-4-6-11(16)8-10/h4-6,8,12-13H,2-3,7,9,17H2,1H3,(H,18,19)(H,20,21)/t12-,13?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 135362291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).