(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C11H14N4O3 — CID 104894521

IUPAC(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESC#CCC(N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H14N4O3/c1-2-3-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h1,5-6,8-9H,3-4,12H2,(H,13,14)(H,15,16)(H,17,18)/t8?,9-/m1/s1
InChIKeyVYGZYUIGPSUNCR-YGPZHTELSA-N
MW250.26 g/mol
LogP-1.13
Rot. Bonds6

About (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894521) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894521
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESC#CCC(N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H14N4O3/c1-2-3-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h1,5-6,8-9H,3-4,12H2,(H,13,14)(H,15,16)(H,17,18)/t8?,9-/m1/s1
InChIKeyVYGZYUIGPSUNCR-YGPZHTELSA-N
XLogP-1.13
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
4-amino-5-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 104894462
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175863053
acetic acid;(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 131697988
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454548
4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653343
2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18219015
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18500593
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145454034
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864226
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 175857260

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 104894521) is (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid is C#CCC(N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is VYGZYUIGPSUNCR-YGPZHTELSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-3-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h1,5-6,8-9H,3-4,12H2,(H,13,14)(H,15,16)(H,17,18)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 250.26 g/mol, XLogP of -1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-aminopent-4-ynoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).