(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid

C11H16N2O5 — CID 166000660

IUPAC(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-5-18-11(17)13-8(10(15)16)6-7-3-4-12-9(7)14/h2,7-8H,1,3-6H2,(H,12,14)(H,13,17)(H,15,16)/t7-,8-/m0/s1
InChIKeyXHLZPZOIPZETOL-YUMQZZPRSA-N
MW256.26 g/mol
LogP-0.12
Rot. Bonds6

About (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid

(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 166000660) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID166000660
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-5-18-11(17)13-8(10(15)16)6-7-3-4-12-9(7)14/h2,7-8H,1,3-6H2,(H,12,14)(H,13,17)(H,15,16)/t7-,8-/m0/s1
InChIKeyXHLZPZOIPZETOL-YUMQZZPRSA-N
XLogP-0.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
2-[[2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 166771748
2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175871162
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate
CID 170285409
[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
CID 166744904
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 166000660) is (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)O.
What is the InChIKey of (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is XHLZPZOIPZETOL-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-2-5-18-11(17)13-8(10(15)16)6-7-3-4-12-9(7)14/h2,7-8H,1,3-6H2,(H,12,14)(H,13,17)(H,15,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
(2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 166000660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).