2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

C13H22FN3O4 — CID 175871162

IUPAC2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)(F)C[C@H](N)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C13H22FN3O4/c1-13(2,14)6-8(15)11(19)17-9(12(20)21)5-7-3-4-16-10(7)18/h7-9H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9?/m0/s1
InChIKeyJJHGORNKITWEEN-JVIMKECRSA-N
MW303.33 g/mol
LogP-0.45
Rot. Bonds7

About 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid

2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 175871162) has the molecular formula C13H22FN3O4 and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
PubChem CID175871162
Molecular FormulaC13H22FN3O4
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
SMILESCC(C)(F)C[C@H](N)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C13H22FN3O4/c1-13(2,14)6-8(15)11(19)17-9(12(20)21)5-7-3-4-16-10(7)18/h7-9H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9?/m0/s1
InChIKeyJJHGORNKITWEEN-JVIMKECRSA-N
XLogP-0.45
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 166744926
2-[(2-amino-4,4-dimethylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
CID 175458213
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide
CID 166840656
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166744807
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000660
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide;methanesulfonic acid
CID 175731532
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166771748

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (CID 175871162) is 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is CC(C)(F)C[C@H](N)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
The InChIKey is JJHGORNKITWEEN-JVIMKECRSA-N. The full InChI is InChI=1S/C13H22FN3O4/c1-13(2,14)6-8(15)11(19)17-9(12(20)21)5-7-3-4-16-10(7)18/h7-9H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?
2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 303.33 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 175871162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).