(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide

C24H29FN4O3 — CID 175298613

IUPAC(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H29FN4O3/c1-15(2)21(26)23(31)27-19(13-8-16-6-4-3-5-7-16)22(30)28-20-14-29(24(20)32)18-11-9-17(25)10-12-18/h3-7,9-12,15,19-21H,8,13-14,26H2,1-2H3,(H,27,31)(H,28,30)/t19-,20-,21-/m0/s1
InChIKeyAJAWZROMTCRYRG-ACRUOGEOSA-N
MW440.52 g/mol
LogP1.76
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 175298613) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID175298613
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H29FN4O3/c1-15(2)21(26)23(31)27-19(13-8-16-6-4-3-5-7-16)22(30)28-20-14-29(24(20)32)18-11-9-17(25)10-12-18/h3-7,9-12,15,19-21H,8,13-14,26H2,1-2H3,(H,27,31)(H,28,30)/t19-,20-,21-/m0/s1
InChIKeyAJAWZROMTCRYRG-ACRUOGEOSA-N
XLogP1.76
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide
CID 175298527
(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide
CID 124889607
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(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
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
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
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(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-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (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) is (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is AJAWZROMTCRYRG-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-15(2)21(26)23(31)27-19(13-8-16-6-4-3-5-7-16)22(30)28-20-14-29(24(20)32)18-11-9-17(25)10-12-18/h3-7,9-12,15,19-21H,8,13-14,26H2,1-2H3,(H,27,31)(H,28,30)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 440.52 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 175298613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).