(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid

C17H19NO5 — CID 5413023

IUPAC(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
SMILESC[C@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O
InChIInChI=1S/C17H19NO5/c1-9(16(20)21)18-8-13-14(19)7-6-11-10-4-2-3-5-12(10)17(22)23-15(11)13/h6-7,9,18-19H,2-5,8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyTVNUGKCFZWXJQK-VIFPVBQESA-N
MW317.34 g/mol
LogP1.94
Rot. Bonds4

About (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid

(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid (PubChem CID 5413023) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
PubChem CID5413023
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
SMILESC[C@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O
InChIInChI=1S/C17H19NO5/c1-9(16(20)21)18-8-13-14(19)7-6-11-10-4-2-3-5-12(10)17(22)23-15(11)13/h6-7,9,18-19H,2-5,8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyTVNUGKCFZWXJQK-VIFPVBQESA-N
XLogP1.94
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid (CID 5413023) is (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid is C[C@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O.
What is the InChIKey of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid?
The InChIKey is TVNUGKCFZWXJQK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H19NO5/c1-9(16(20)21)18-8-13-14(19)7-6-11-10-4-2-3-5-12(10)17(22)23-15(11)13/h6-7,9,18-19H,2-5,8H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid?
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 5413023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).