(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid

C20H21N5O3S — CID 46937083

IUPAC(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
InChIKeyNLVZTRZPMRTVRC-INIZCTEOSA-N
MW411.49 g/mol
LogP2.85
Rot. Bonds9

About (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid

(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 46937083) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
PubChem CID46937083
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
SMILESN[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(=O)O
InChIInChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
InChIKeyNLVZTRZPMRTVRC-INIZCTEOSA-N
XLogP2.85
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid
CID 155929104
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
2-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 175738584
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
3-(2-aminopropylsulfanyl)-N-phenylpropanamide
CID 66220664
N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide
CID 127045031
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
4-anilinoquinazolin-6-ol;ethane
CID 91520479
4-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 164578004
(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid (CID 46937083) is (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid is N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is NLVZTRZPMRTVRC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1.
What are the key properties of (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 411.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 46937083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).