(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide

C16H19F2N3O3 — CID 118784612

IUPAC(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)NC1(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H19F2N3O3/c1-9(22)20-13(2-3-14(19)23)15(24)21-16(4-5-16)10-6-11(17)8-12(18)7-10/h6-8,13H,2-5H2,1H3,(H2,19,23)(H,20,22)(H,21,24)/t13-/m0/s1
InChIKeyYQDBUOPKOLPHHP-ZDUSSCGKSA-N
MW339.34 g/mol
LogP0.84
Rot. Bonds7

About (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide

(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide (PubChem CID 118784612) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide
PubChem CID118784612
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)NC1(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H19F2N3O3/c1-9(22)20-13(2-3-14(19)23)15(24)21-16(4-5-16)10-6-11(17)8-12(18)7-10/h6-8,13H,2-5H2,1H3,(H2,19,23)(H,20,22)(H,21,24)/t13-/m0/s1
InChIKeyYQDBUOPKOLPHHP-ZDUSSCGKSA-N
XLogP0.84
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101287
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2R)-2-acetamido-N-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]pentanediamide
CID 95156854
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
(2R)-2-acetamido-N-(4-tert-butylphenyl)pentanediamide
CID 95383089
(2R)-5-amino-2-[(3-bromo-5-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107829702
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
(2S)-2-amino-N-[1-(3-fluorophenyl)cyclopropyl]propanamide
CID 119332670
(2S)-2-amino-N-[1-(4-fluorophenyl)cyclopropyl]-4-methylpentanamide
CID 110482510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide?
The IUPAC name of (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide (CID 118784612) is (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide is CC(=O)N[C@@H](CCC(N)=O)C(=O)NC1(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide?
The InChIKey is YQDBUOPKOLPHHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-9(22)20-13(2-3-14(19)23)15(24)21-16(4-5-16)10-6-11(17)8-12(18)7-10/h6-8,13H,2-5H2,1H3,(H2,19,23)(H,20,22)(H,21,24)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide?
(2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide has a molecular weight of 339.34 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[1-(3,5-difluorophenyl)cyclopropyl]pentanediamide is sourced from PubChem (CID 118784612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).