[(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate

C13H21N3O4 — CID 171088245

IUPAC[(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate
SMILESCC(=O)OC(C(=O)NC1CC1)[C@@H](N)C[C@@H]1CCNC1=O
InChIInChI=1S/C13H21N3O4/c1-7(17)20-11(13(19)16-9-2-3-9)10(14)6-8-4-5-15-12(8)18/h8-11H,2-6,14H2,1H3,(H,15,18)(H,16,19)/t8-,10-,11?/m0/s1
InChIKeyLDPZVWCTOJKRTJ-AZXCQMJXSA-N
MW283.33 g/mol
LogP-0.95
Rot. Bonds6

About [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate

[(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate (PubChem CID 171088245) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate
PubChem CID171088245
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name[(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate
SMILESCC(=O)OC(C(=O)NC1CC1)[C@@H](N)C[C@@H]1CCNC1=O
InChIInChI=1S/C13H21N3O4/c1-7(17)20-11(13(19)16-9-2-3-9)10(14)6-8-4-5-15-12(8)18/h8-11H,2-6,14H2,1H3,(H,15,18)(H,16,19)/t8-,10-,11?/m0/s1
InChIKeyLDPZVWCTOJKRTJ-AZXCQMJXSA-N
XLogP-0.95
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate with MolForge

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Related Compounds

(3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-N-propan-2-ylbutanamide;hydrochloride
CID 134306097
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 175380256
methanesulfonic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 163323578
[(3S)-1-(cyclopropylamino)-3-methyl-1-oxo-4-[(1S)-2-oxocyclopentyl]butan-2-yl] acetate
CID 163857556
3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299
(3S)-3-[(2S)-2-amino-3-methoxypropyl]pyrrolidin-2-one
CID 170008578
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
3-(2-aminobut-3-ynyl)pyrrolidin-2-one;methanol
CID 171843230
(2S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 162695553
(2S)-2-[(2-amino-2-cyclopentylacetyl)amino]-N-methoxy-N-methyl-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166722285
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
The IUPAC name of [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate (CID 171088245) is [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate.
What is the SMILES notation for [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
The canonical SMILES for [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate is CC(=O)OC(C(=O)NC1CC1)[C@@H](N)C[C@@H]1CCNC1=O.
What is the InChIKey of [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
The InChIKey is LDPZVWCTOJKRTJ-AZXCQMJXSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-7(17)20-11(13(19)16-9-2-3-9)10(14)6-8-4-5-15-12(8)18/h8-11H,2-6,14H2,1H3,(H,15,18)(H,16,19)/t8-,10-,11?/m0/s1.
What are the key properties of [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
[(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate has a molecular weight of 283.33 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-1-(cyclopropylamino)-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate is sourced from PubChem (CID 171088245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).