(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate

C14H16N3O2- — CID 6928136

IUPAC(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate
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)/p-1/t9-,12-/m0/s1
InChIKeyBRVOHIWIBWLVIE-CABZTGNLSA-M
MW258.30 g/mol
LogP1.21
Rot. Bonds5

About (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate

(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate (PubChem CID 6928136) has the molecular formula C14H16N3O2- and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate
PubChem CID6928136
Molecular FormulaC14H16N3O2-
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate
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)/p-1/t9-,12-/m0/s1
InChIKeyBRVOHIWIBWLVIE-CABZTGNLSA-M
XLogP1.21
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
CID 725448
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
N-ethyl-N-methyl-2-(quinazolin-4-ylamino)propanamide
CID 103111298
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
3-phenyl-2-(quinazolin-4-ylamino)propanoate
CID 3679551
N-(1-methoxybutan-2-yl)quinazolin-4-amine
CID 20545321
(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
CID 6939424
N-[2-(diethylamino)ethyl]-2-(quinazolin-4-ylamino)propanamide
CID 110436209
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
2-[(quinazolin-4-ylamino)methyl]butanoic acid
CID 65226835
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
1-piperidin-1-yl-2-(quinazolin-4-ylamino)propan-1-one
CID 110436995

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate (CID 6928136) is (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate is CC[C@H](C)[C@H](Nc1ncnc2ccccc12)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate?
The InChIKey is BRVOHIWIBWLVIE-CABZTGNLSA-M. 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)/p-1/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate?
(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate has a molecular weight of 258.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate is sourced from PubChem (CID 6928136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).