2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid

C14H18F2N2O3 — CID 155171207

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
SMILESC[C@H](N)C(=O)NC(CCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-8(17)13(19)18-12(14(20)21)4-2-3-9-5-6-10(15)11(16)7-9/h5-8,12H,2-4,17H2,1H3,(H,18,19)(H,20,21)/t8-,12?/m0/s1
InChIKeyQSUQPJZGTWZIPY-KBPLZSHQSA-N
MW300.31 g/mol
LogP1.20
Rot. Bonds7

About 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid

2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid (PubChem CID 155171207) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
PubChem CID155171207
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
SMILESC[C@H](N)C(=O)NC(CCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-8(17)13(19)18-12(14(20)21)4-2-3-9-5-6-10(15)11(16)7-9/h5-8,12H,2-4,17H2,1H3,(H,18,19)(H,20,21)/t8-,12?/m0/s1
InChIKeyQSUQPJZGTWZIPY-KBPLZSHQSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
2-[[(2S)-2-aminohexanoyl]amino]-5-(4-fluorophenyl)pentanoic acid
CID 155171140
(2R)-2-[4-(3,4-difluorophenyl)butanoylamino]propanoic acid
CID 91645243
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3,4-difluorophenyl)propanoic acid;2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(2-fluorophenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluoro-4-methylphenyl)propanoic acid;2-[[(2R)-2-aminopropanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 162256517
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
CID 155171198
2-amino-N-[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]propanamide
CID 118878544
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 19067714

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid (CID 155171207) is 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid is C[C@H](N)C(=O)NC(CCCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid?
The InChIKey is QSUQPJZGTWZIPY-KBPLZSHQSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-8(17)13(19)18-12(14(20)21)4-2-3-9-5-6-10(15)11(16)7-9/h5-8,12H,2-4,17H2,1H3,(H,18,19)(H,20,21)/t8-,12?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid?
2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid is sourced from PubChem (CID 155171207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).