4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid

C19H19N3O5S — CID 23393966

IUPAC4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1ccc(Sc2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C19H19N3O5S/c20-14(6-8-18(24)25)19(26)21-11-1-3-12(4-2-11)28-13-5-7-15-16(9-13)27-10-17(23)22-15/h1-5,7,9,14H,6,8,10,20H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyWQDQZPPHSMOTAF-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.30
Rot. Bonds7

About 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid

4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid (PubChem CID 23393966) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid
PubChem CID23393966
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1ccc(Sc2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C19H19N3O5S/c20-14(6-8-18(24)25)19(26)21-11-1-3-12(4-2-11)28-13-5-7-15-16(9-13)27-10-17(23)22-15/h1-5,7,9,14H,6,8,10,20H2,(H,21,26)(H,22,23)(H,24,25)
InChIKeyWQDQZPPHSMOTAF-UHFFFAOYSA-N
XLogP2.30
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide;hydrochloride
CID 119279078
2-amino-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 61250377
2-amino-4-methoxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 62477125
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
4-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide;hydrochloride
CID 119279086
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175904532
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid (CID 23393966) is 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid is NC(CCC(=O)O)C(=O)Nc1ccc(Sc2ccc3c(c2)OCC(=O)N3)cc1.
What is the InChIKey of 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid?
The InChIKey is WQDQZPPHSMOTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c20-14(6-8-18(24)25)19(26)21-11-1-3-12(4-2-11)28-13-5-7-15-16(9-13)27-10-17(23)22-15/h1-5,7,9,14H,6,8,10,20H2,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid?
4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid has a molecular weight of 401.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-[4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfanyl]anilino]pentanoic acid is sourced from PubChem (CID 23393966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).