(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H21FN4O5 — CID 56652348

IUPAC(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C25H21FN4O5/c26-20-7-3-1-5-17(20)23(32)27-16-11-9-15(10-12-16)22(31)19(25(34)35)13-14-30-24(33)18-6-2-4-8-21(18)28-29-30/h1-12,19,22,31H,13-14H2,(H,27,32)(H,34,35)/t19-,22+/m0/s1
InChIKeyBDEMEPFDHBEHKV-SIKLNZKXSA-N
MW476.46 g/mol
LogP3.01
Rot. Bonds8

About (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56652348) has the molecular formula C25H21FN4O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56652348
Molecular FormulaC25H21FN4O5
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC Name(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C25H21FN4O5/c26-20-7-3-1-5-17(20)23(32)27-16-11-9-15(10-12-16)22(31)19(25(34)35)13-14-30-24(33)18-6-2-4-8-21(18)28-29-30/h1-12,19,22,31H,13-14H2,(H,27,32)(H,34,35)/t19-,22+/m0/s1
InChIKeyBDEMEPFDHBEHKV-SIKLNZKXSA-N
XLogP3.01
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56652348) is (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccccc1F.
What is the InChIKey of (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is BDEMEPFDHBEHKV-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H21FN4O5/c26-20-7-3-1-5-17(20)23(32)27-16-11-9-15(10-12-16)22(31)19(25(34)35)13-14-30-24(33)18-6-2-4-8-21(18)28-29-30/h1-12,19,22,31H,13-14H2,(H,27,32)(H,34,35)/t19-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 476.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56652348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).