(2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C14H19N3O3 — CID 97199161

IUPAC(2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1[C@@H](C(=O)O)N(C)Cc1ccoc1
InChIInChI=1S/C14H19N3O3/c1-9-12(10(2)17(4)15-9)13(14(18)19)16(3)7-11-5-6-20-8-11/h5-6,8,13H,7H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyDARTWUFKMVRYJK-ZDUSSCGKSA-N
MW277.32 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

(2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 97199161) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID97199161
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1[C@@H](C(=O)O)N(C)Cc1ccoc1
InChIInChI=1S/C14H19N3O3/c1-9-12(10(2)17(4)15-9)13(14(18)19)16(3)7-11-5-6-20-8-11/h5-6,8,13H,7H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyDARTWUFKMVRYJK-ZDUSSCGKSA-N
XLogP1.89
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-[furan-3-ylmethyl(methyl)amino]-N,N-dimethylbutanamide
CID 66431862
3-amino-2-[furan-3-ylmethyl(methyl)amino]propan-1-ol
CID 104710880
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(furan-3-yl)-N-methylmethanamine
CID 61422691
4-[[furan-3-ylmethyl(methyl)amino]methyl]-N,1,3-trimethylpyrazol-5-amine
CID 62207198
(2S)-3-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107838816
4-amino-N-tert-butyl-3-[furan-3-ylmethyl(methyl)amino]butanamide
CID 66431838
2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 64686967
[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] furan-3-carboxylate
CID 71850984
tert-butyl N-[3-amino-2-[furan-3-ylmethyl(methyl)amino]propyl]carbamate
CID 102729720
2-[benzyl-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 97233814
N-(furan-3-ylmethyl)-N,1,3-trimethyl-4-(methylaminomethyl)pyrazol-5-amine
CID 61422601
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 97199161) is (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is Cc1nn(C)c(C)c1[C@@H](C(=O)O)N(C)Cc1ccoc1.
What is the InChIKey of (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is DARTWUFKMVRYJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-12(10(2)17(4)15-9)13(14(18)19)16(3)7-11-5-6-20-8-11/h5-6,8,13H,7H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
(2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[furan-3-ylmethyl(methyl)amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 97199161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).