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

C25H21ClN4O5 — CID 56651316

IUPAC(2S)-2-[(S)-[4-[(4-chlorobenzoyl)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)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN4O5/c26-17-9-5-16(6-10-17)23(32)27-18-11-7-15(8-12-18)22(31)20(25(34)35)13-14-30-24(33)19-3-1-2-4-21(19)28-29-30/h1-12,20,22,31H,13-14H2,(H,27,32)(H,34,35)/t20-,22+/m0/s1
InChIKeyKQFJHKWFSBRUDO-RBBKRZOGSA-N
MW492.92 g/mol
LogP3.52
Rot. Bonds8

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

(2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56651316) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56651316
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Name(2S)-2-[(S)-[4-[(4-chlorobenzoyl)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)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN4O5/c26-17-9-5-16(6-10-17)23(32)27-18-11-7-15(8-12-18)22(31)20(25(34)35)13-14-30-24(33)19-3-1-2-4-21(19)28-29-30/h1-12,20,22,31H,13-14H2,(H,27,32)(H,34,35)/t20-,22+/m0/s1
InChIKeyKQFJHKWFSBRUDO-RBBKRZOGSA-N
XLogP3.52
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 53.52
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-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56651316) is (2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-[(4-chlorobenzoyl)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)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is KQFJHKWFSBRUDO-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c26-17-9-5-16(6-10-17)23(32)27-18-11-7-15(8-12-18)22(31)20(25(34)35)13-14-30-24(33)19-3-1-2-4-21(19)28-29-30/h1-12,20,22,31H,13-14H2,(H,27,32)(H,34,35)/t20-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 492.92 g/mol, XLogP of 3.52, 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-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56651316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).