(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

C15H19N3O4 — CID 44613334

IUPAC(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C15H19N3O4/c16-13(19)6-5-11(15(21)22)18-14(20)12-7-9-3-1-2-4-10(9)8-17-12/h1-4,11-12,17H,5-8H2,(H2,16,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyWBFIVYKSAGQTLH-RYUDHWBXSA-N
MW305.33 g/mol
LogP-0.46
Rot. Bonds6

About (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (PubChem CID 44613334) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
PubChem CID44613334
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C15H19N3O4/c16-13(19)6-5-11(15(21)22)18-14(20)12-7-9-3-1-2-4-10(9)8-17-12/h1-4,11-12,17H,5-8H2,(H2,16,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyWBFIVYKSAGQTLH-RYUDHWBXSA-N
XLogP-0.46
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (CID 44613334) is (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The InChIKey is WBFIVYKSAGQTLH-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19N3O4/c16-13(19)6-5-11(15(21)22)18-14(20)12-7-9-3-1-2-4-10(9)8-17-12/h1-4,11-12,17H,5-8H2,(H2,16,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid has a molecular weight of 305.33 g/mol, XLogP of -0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 44613334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).