(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C10H12N4O3 — CID 54503753

IUPAC(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESN#CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H12N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-2,4H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyYEGDWOHZHHYXLX-QMMMGPOBSA-N
MW236.23 g/mol
LogP-0.17
Rot. Bonds6

About (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 54503753) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID54503753
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESN#CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C10H12N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-2,4H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyYEGDWOHZHHYXLX-QMMMGPOBSA-N
XLogP-0.17
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
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CID 10221026
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
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2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-[(3-cyano-4,4,4-trifluorobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70572828
3-(1H-imidazol-5-yl)-2-(3-piperidin-4-ylpropanoylamino)propanoic acid
CID 76937405
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 54503753) is (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is N#CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YEGDWOHZHHYXLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-2,4H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 236.23 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 54503753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).