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

C21H21N5O5 — CID 44563321

IUPAC(2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
SMILESCc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc2ncnc(N)c12
InChIInChI=1S/C21H21N5O5/c1-11-13(4-7-15-18(11)19(22)25-10-24-15)9-23-14-5-2-12(3-6-14)20(29)26-16(21(30)31)8-17(27)28/h2-7,10,16,23H,8-9H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H2,22,24,25)/t16-/m0/s1
InChIKeyRNVBRRHDZWFUAK-INIZCTEOSA-N
MW423.43 g/mol
LogP1.79
Rot. Bonds8

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

(2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid (PubChem CID 44563321) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
PubChem CID44563321
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name(2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
SMILESCc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc2ncnc(N)c12
InChIInChI=1S/C21H21N5O5/c1-11-13(4-7-15-18(11)19(22)25-10-24-15)9-23-14-5-2-12(3-6-14)20(29)26-16(21(30)31)8-17(27)28/h2-7,10,16,23H,8-9H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H2,22,24,25)/t16-/m0/s1
InChIKeyRNVBRRHDZWFUAK-INIZCTEOSA-N
XLogP1.79
TPSA167.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid (CID 44563321) is (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid is Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc2ncnc(N)c12.
What is the InChIKey of (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
The InChIKey is RNVBRRHDZWFUAK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-11-13(4-7-15-18(11)19(22)25-10-24-15)9-23-14-5-2-12(3-6-14)20(29)26-16(21(30)31)8-17(27)28/h2-7,10,16,23H,8-9H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H2,22,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid?
(2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid has a molecular weight of 423.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-amino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 44563321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).