(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid

C16H18N4O3 — CID 44613335

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H18N4O3/c21-15(13-5-10-3-1-2-4-11(10)7-18-13)20-14(16(22)23)6-12-8-17-9-19-12/h1-4,8-9,13-14,18H,5-7H2,(H,17,19)(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyKNQGPJDOZCJFQV-KBPBESRZSA-N
MW314.35 g/mol
LogP0.24
Rot. Bonds5

About (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 44613335) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID44613335
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H18N4O3/c21-15(13-5-10-3-1-2-4-11(10)7-18-13)20-14(16(22)23)6-12-8-17-9-19-12/h1-4,8-9,13-14,18H,5-7H2,(H,17,19)(H,20,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyKNQGPJDOZCJFQV-KBPBESRZSA-N
XLogP0.24
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid (CID 44613335) is (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is KNQGPJDOZCJFQV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15(13-5-10-3-1-2-4-11(10)7-18-13)20-14(16(22)23)6-12-8-17-9-19-12/h1-4,8-9,13-14,18H,5-7H2,(H,17,19)(H,20,21)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 314.35 g/mol, XLogP of 0.24, 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-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 44613335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).