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

C12H17N5O2 — CID 139821927

IUPAC(2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCN(Cc1cnc[nH]1)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H17N5O2/c1-2-17(6-10-5-14-8-16-10)11(12(18)19)3-9-4-13-7-15-9/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,15)(H,14,16)(H,18,19)/t11-/m0/s1
InChIKeyNUKMOTXRGCTTKE-NSHDSACASA-N
MW263.30 g/mol
LogP0.65
Rot. Bonds7

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

(2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 139821927) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID139821927
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name(2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCN(Cc1cnc[nH]1)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H17N5O2/c1-2-17(6-10-5-14-8-16-10)11(12(18)19)3-9-4-13-7-15-9/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,15)(H,14,16)(H,18,19)/t11-/m0/s1
InChIKeyNUKMOTXRGCTTKE-NSHDSACASA-N
XLogP0.65
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 139821927) is (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCN(Cc1cnc[nH]1)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NUKMOTXRGCTTKE-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N5O2/c1-2-17(6-10-5-14-8-16-10)11(12(18)19)3-9-4-13-7-15-9/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,15)(H,14,16)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 139821927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).