(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

C11H14N4O4 — CID 7039229

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)N1
InChIInChI=1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyXFWCSGJOVUQCME-YUMQZZPRSA-N
MW266.26 g/mol
LogP-1.20
Rot. Bonds5

About (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 7039229) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID7039229
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)N1
InChIInChI=1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyXFWCSGJOVUQCME-YUMQZZPRSA-N
XLogP-1.20
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 7031910
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70585786
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;hydrochloride
CID 142761359
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 22214750
(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid
CID 107435629
(2S)-N-[3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174398686
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-3,4-ditritiopyrrolidine-2-carboxamide
CID 54479081
(4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
CID 71443944
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (CID 7039229) is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)N1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is XFWCSGJOVUQCME-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 266.26 g/mol, XLogP of -1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 7039229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).