2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide

C22H25FN4O3 — CID 175298527

IUPAC2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide
SMILESCC(N)C(=O)NC(CCc1ccccc1)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H25FN4O3/c1-14(24)20(28)25-18(12-7-15-5-3-2-4-6-15)21(29)26-19-13-27(22(19)30)17-10-8-16(23)9-11-17/h2-6,8-11,14,18-19H,7,12-13,24H2,1H3,(H,25,28)(H,26,29)/t14?,18?,19-/m0/s1
InChIKeyAIQXSPFYFINISK-FPCQFERPSA-N
MW412.47 g/mol
LogP1.12
Rot. Bonds8

About 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide

2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide (PubChem CID 175298527) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide
PubChem CID175298527
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide
SMILESCC(N)C(=O)NC(CCc1ccccc1)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H25FN4O3/c1-14(24)20(28)25-18(12-7-15-5-3-2-4-6-15)21(29)26-19-13-27(22(19)30)17-10-8-16(23)9-11-17/h2-6,8-11,14,18-19H,7,12-13,24H2,1H3,(H,25,28)(H,26,29)/t14?,18?,19-/m0/s1
InChIKeyAIQXSPFYFINISK-FPCQFERPSA-N
XLogP1.12
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
CID 175298613
(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide
CID 124889607
(3R)-3-[(2-amino-4-phenylbutyl)amino]-1-(4-methylphenyl)azetidin-2-one
CID 175298571
(3R)-3-[[(2S)-2-amino-4-phenylbutyl]amino]-1-phenylazetidin-2-one
CID 175298549
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
1-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-(2-methoxyphenyl)urea
CID 97352613
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]propanamide
CID 97349438
N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-methylbenzamide
CID 136522257
(2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 69060843
(2S)-2-amino-N-(1-benzyl-2-oxopyrrolidin-3-yl)propanamide
CID 119308609
N-[(2S)-1-oxo-1-[[(3R)-2-oxo-1-phenylazetidin-3-yl]amino]propan-2-yl]furan-3-carboxamide
CID 97349458
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide?
The IUPAC name of 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide (CID 175298527) is 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide?
The canonical SMILES for 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide is CC(N)C(=O)NC(CCc1ccccc1)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide?
The InChIKey is AIQXSPFYFINISK-FPCQFERPSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-14(24)20(28)25-18(12-7-15-5-3-2-4-6-15)21(29)26-19-13-27(22(19)30)17-10-8-16(23)9-11-17/h2-6,8-11,14,18-19H,7,12-13,24H2,1H3,(H,25,28)(H,26,29)/t14?,18?,19-/m0/s1.
What are the key properties of 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide?
2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide has a molecular weight of 412.47 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 175298527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).