(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid

C20H19ClN6O5 — CID 29336

IUPAC(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
SMILESNc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C20H19ClN6O5/c21-16-10(3-6-12-15(16)17(22)27-20(23)26-12)8-24-11-4-1-9(2-5-11)18(30)25-13(19(31)32)7-14(28)29/h1-6,13,24H,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13-/m0/s1
InChIKeyGWIBVUFMBFNYLT-ZDUSSCGKSA-N
MW458.86 g/mol
LogP1.72
Rot. Bonds8

About (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid

(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid (PubChem CID 29336) has the molecular formula C20H19ClN6O5 and a molecular weight of 458.86 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
PubChem CID29336
Molecular FormulaC20H19ClN6O5
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC Name(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
SMILESNc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIInChI=1S/C20H19ClN6O5/c21-16-10(3-6-12-15(16)17(22)27-20(23)26-12)8-24-11-4-1-9(2-5-11)18(30)25-13(19(31)32)7-14(28)29/h1-6,13,24H,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13-/m0/s1
InChIKeyGWIBVUFMBFNYLT-ZDUSSCGKSA-N
XLogP1.72
TPSA193.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid with MolForge

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Related Compounds

Quinaspar
CID 29334
N-(4-(((2,4-Diamino-6-quinazolinyl)methyl)amino)benzoyl)-L-glutamic acid
CID 101200
2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 353015
ch-1504 l-isomer
CID 11532464
2-{4-[(2,4-Diamino-quinazolin-5-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 9980556
N-(4-Carboxy-4-{4-[(2,4-diamino-5-chloro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
CID 10326322
(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 13833750
2-({4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid
CID 44354670
(2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
CID 44563321
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
CID 90672043
2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
CID 269322
Quinespar
CID 3080716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid (CID 29336) is (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid is Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1.
What is the InChIKey of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The InChIKey is GWIBVUFMBFNYLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN6O5/c21-16-10(3-6-12-15(16)17(22)27-20(23)26-12)8-24-11-4-1-9(2-5-11)18(30)25-13(19(31)32)7-14(28)29/h1-6,13,24H,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid has a molecular weight of 458.86 g/mol, XLogP of 1.72, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 29336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).