(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid

C11H18N4O4 — CID 175768754

IUPAC(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](NN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-6(2)9(11(18)19)15-14-8(10(16)17)3-7-4-12-5-13-7/h4-6,8-9,14-15H,3H2,1-2H3,(H,12,13)(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyQIEDGIDXEKRPGZ-IUCAKERBSA-N
MW270.29 g/mol
LogP-0.39
Rot. Bonds8

About (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid

(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid (PubChem CID 175768754) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
PubChem CID175768754
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](NN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-6(2)9(11(18)19)15-14-8(10(16)17)3-7-4-12-5-13-7/h4-6,8-9,14-15H,3H2,1-2H3,(H,12,13)(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyQIEDGIDXEKRPGZ-IUCAKERBSA-N
XLogP-0.39
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 162305209
CID 162305209
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 65229461
2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218585
CID 158288818
CID 158288818
2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22319441
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
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18240132
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-(1-carboxyethylamino)-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
CID 134820226
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid (CID 175768754) is (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid is CC(C)[C@H](NN[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid?
The InChIKey is QIEDGIDXEKRPGZ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-6(2)9(11(18)19)15-14-8(10(16)17)3-7-4-12-5-13-7/h4-6,8-9,14-15H,3H2,1-2H3,(H,12,13)(H,16,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid?
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.39, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid is sourced from PubChem (CID 175768754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).