(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide

C15H24ClN3O3 — CID 170431086

IUPAC(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide
SMILESN[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl
InChIInChI=1S/C15H24ClN3O3/c16-8-13(20)12(7-10-2-1-5-18-14(10)21)19-15(22)11(17)6-9-3-4-9/h9-12H,1-8,17H2,(H,18,21)(H,19,22)/t10-,11-,12-/m0/s1
InChIKeyMFUHYNMFSOCTQF-SRVKXCTJSA-N
MW329.83 g/mol
LogP0.32
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide

(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide (PubChem CID 170431086) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide
PubChem CID170431086
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide
SMILESN[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl
InChIInChI=1S/C15H24ClN3O3/c16-8-13(20)12(7-10-2-1-5-18-14(10)21)19-15(22)11(17)6-9-3-4-9/h9-12H,1-8,17H2,(H,18,21)(H,19,22)/t10-,11-,12-/m0/s1
InChIKeyMFUHYNMFSOCTQF-SRVKXCTJSA-N
XLogP0.32
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide;hydrochloride
CID 170431093
(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 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
tert-butyl N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 164544240
2-[(2-amino-4,4-dimethylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
CID 175458213
(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 166744926
(2S)-2-[[2-amino-3-(2,2-dimethylcyclopropyl)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanamide
CID 166893555
[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
CID 166744904
(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(ethenylamino)propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 166893657
(2S)-2-amino-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4-methylpentanamide
CID 155375812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide (CID 170431086) is (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide is N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CCl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide?
The InChIKey is MFUHYNMFSOCTQF-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H24ClN3O3/c16-8-13(20)12(7-10-2-1-5-18-14(10)21)19-15(22)11(17)6-9-3-4-9/h9-12H,1-8,17H2,(H,18,21)(H,19,22)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide?
(2S)-2-amino-N-[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide has a molecular weight of 329.83 g/mol, XLogP of 0.32, 8 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)-4-chloro-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-3-cyclopropylpropanamide is sourced from PubChem (CID 170431086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).