3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid

C14H21N3O3 — CID 65226600

IUPAC3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
SMILESCc1ccc(CNC(=O)NCC(C(=O)O)C(C)C)cn1
InChIInChI=1S/C14H21N3O3/c1-9(2)12(13(18)19)8-17-14(20)16-7-11-5-4-10(3)15-6-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyHXBVWZZNHUMUKG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds6

About 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid

3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid (PubChem CID 65226600) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
PubChem CID65226600
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
SMILESCc1ccc(CNC(=O)NCC(C(=O)O)C(C)C)cn1
InChIInChI=1S/C14H21N3O3/c1-9(2)12(13(18)19)8-17-14(20)16-7-11-5-4-10(3)15-6-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyHXBVWZZNHUMUKG-UHFFFAOYSA-N
XLogP1.55
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
2-[[(4-bromophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65218363
1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583860
(2S)-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 94913044
2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid
CID 55139938
(2S)-4-amino-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719043
2-[(6-methyl-3-pyridinyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62996719
6-[(6-methyl-3-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62995104
3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
1-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 95189163
2-amino-3-[(6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 64584052

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid (CID 65226600) is 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid is Cc1ccc(CNC(=O)NCC(C(=O)O)C(C)C)cn1.
What is the InChIKey of 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid?
The InChIKey is HXBVWZZNHUMUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)12(13(18)19)8-17-14(20)16-7-11-5-4-10(3)15-6-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid?
3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65226600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).