(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid

C20H22N8O6 — CID 140532658

IUPAC(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
SMILESCC(N)(C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H22N8O6/c1-20(22,18(33)34)6-12(17(31)32)26-15(29)9-2-4-10(5-3-9)23-7-11-8-24-14-13(25-11)16(30)28-19(21)27-14/h2-5,8,12,23H,6-7,22H2,1H3,(H,26,29)(H,31,32)(H,33,34)(H3,21,24,27,28,30)/t12-,20?/m0/s1
InChIKeyZXROWKBDGKBWBC-SVZXGPMESA-N
MW470.45 g/mol
LogP-0.72
Rot. Bonds9

About (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid

(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid (PubChem CID 140532658) has the molecular formula C20H22N8O6 and a molecular weight of 470.45 g/mol. Its IUPAC name is (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid.

Molecular Properties

Compound Name(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
PubChem CID140532658
Molecular FormulaC20H22N8O6
Molecular Weight470.45 g/mol
Exact Mass470.17
IUPAC Name(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
SMILESCC(N)(C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H22N8O6/c1-20(22,18(33)34)6-12(17(31)32)26-15(29)9-2-4-10(5-3-9)23-7-11-8-24-14-13(25-11)16(30)28-19(21)27-14/h2-5,8,12,23H,6-7,22H2,1H3,(H,26,29)(H,31,32)(H,33,34)(H3,21,24,27,28,30)/t12-,20?/m0/s1
InChIKeyZXROWKBDGKBWBC-SVZXGPMESA-N
XLogP-0.72
TPSA239.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 5-0.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
4,4-diamino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-aminooxy-5-oxopentanoic acid
CID 136610287
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
CID 158661370
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;zirconium
CID 175843245
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid
CID 136623160
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
CID 137219746
magnesium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 137010295

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid?
The IUPAC name of (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid (CID 140532658) is (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid.
What is the SMILES notation for (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid?
The canonical SMILES for (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid is CC(N)(C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid?
The InChIKey is ZXROWKBDGKBWBC-SVZXGPMESA-N. The full InChI is InChI=1S/C20H22N8O6/c1-20(22,18(33)34)6-12(17(31)32)26-15(29)9-2-4-10(5-3-9)23-7-11-8-24-14-13(25-11)16(30)28-19(21)27-14/h2-5,8,12,23H,6-7,22H2,1H3,(H,26,29)(H,31,32)(H,33,34)(H3,21,24,27,28,30)/t12-,20?/m0/s1.
What are the key properties of (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid?
(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid has a molecular weight of 470.45 g/mol, XLogP of -0.72, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid is sourced from PubChem (CID 140532658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).