(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid

C14H17N3O2 — CID 725448

IUPAC(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
SMILESCC[C@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-3-9(2)12(14(18)19)17-13-10-6-4-5-7-11(10)15-8-16-13/h4-9,12H,3H2,1-2H3,(H,18,19)(H,15,16,17)/t9-,12+/m0/s1
InChIKeyBRVOHIWIBWLVIE-JOYOIKCWSA-N
MW259.31 g/mol
LogP2.54
Rot. Bonds5

About (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid

(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid (PubChem CID 725448) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
PubChem CID725448
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
SMILESCC[C@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-3-9(2)12(14(18)19)17-13-10-6-4-5-7-11(10)15-8-16-13/h4-9,12H,3H2,1-2H3,(H,18,19)(H,15,16,17)/t9-,12+/m0/s1
InChIKeyBRVOHIWIBWLVIE-JOYOIKCWSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6928136
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
(2S,3S)-3-methyl-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pentanoic acid
CID 122050367
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
2-[(quinazolin-4-ylamino)methyl]butanoic acid
CID 65226835
4-methoxy-2-(quinazolin-4-ylamino)butanoic acid
CID 55075952
3-methyl-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]pentanoic acid
CID 91964442
N-ethyl-N-methyl-2-(quinazolin-4-ylamino)propanamide
CID 103111298
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
2-quinazolin-4-yloxybutanoic acid
CID 59286375
N-(1-methoxybutan-2-yl)quinazolin-4-amine
CID 20545321

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid?
The IUPAC name of (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid (CID 725448) is (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid is CC[C@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)O.
What is the InChIKey of (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid?
The InChIKey is BRVOHIWIBWLVIE-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-9(2)12(14(18)19)17-13-10-6-4-5-7-11(10)15-8-16-13/h4-9,12H,3H2,1-2H3,(H,18,19)(H,15,16,17)/t9-,12+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid?
(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid is sourced from PubChem (CID 725448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).