(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid

C13H21N3O3 — CID 95207705

IUPAC(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
SMILESCCCCCC(=O)N[C@H](C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t12-/m0/s1
InChIKeyRRBHTZLFFRVTES-LBPRGKRZSA-N
MW267.33 g/mol
LogP1.85
Rot. Bonds7

About (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid (PubChem CID 95207705) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
PubChem CID95207705
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
SMILESCCCCCC(=O)N[C@H](C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t12-/m0/s1
InChIKeyRRBHTZLFFRVTES-LBPRGKRZSA-N
XLogP1.85
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methylpropylamino)acetic acid
CID 64975118
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 95200085
(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218230
(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95188504
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 95204371
N-(5-methyl-1H-pyrazol-3-yl)nonanamide
CID 47289748
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 51467588
2-(hexanoylamino)propanoic acid
CID 2828500
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
The IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid (CID 95207705) is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid is CCCCCC(=O)N[C@H](C(=O)O)c1c(C)n[nH]c1C.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
The InChIKey is RRBHTZLFFRVTES-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-5-6-7-10(17)14-12(13(18)19)11-8(2)15-16-9(11)3/h12H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid?
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid has a molecular weight of 267.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid is sourced from PubChem (CID 95207705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).