2-(propan-2-ylamino)heptanoic acid

C10H21NO2 — CID 43754297

IUPAC2-(propan-2-ylamino)heptanoic acid
SMILESCCCCCC(NC(C)C)C(=O)O
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-9(10(12)13)11-8(2)3/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyRHYYIEBJTAMVGP-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.02
Rot. Bonds7

About 2-(propan-2-ylamino)heptanoic acid

2-(propan-2-ylamino)heptanoic acid (PubChem CID 43754297) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-(propan-2-ylamino)heptanoic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)heptanoic acid
PubChem CID43754297
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name2-(propan-2-ylamino)heptanoic acid
SMILESCCCCCC(NC(C)C)C(=O)O
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-9(10(12)13)11-8(2)3/h8-9,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyRHYYIEBJTAMVGP-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
(2S)-2-hydrazinylheptanoic acid
CID 118266927
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
2-methyloctanoic acid chloride
CID 86745562
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)heptanoic acid?
The IUPAC name of 2-(propan-2-ylamino)heptanoic acid (CID 43754297) is 2-(propan-2-ylamino)heptanoic acid.
What is the SMILES notation for 2-(propan-2-ylamino)heptanoic acid?
The canonical SMILES for 2-(propan-2-ylamino)heptanoic acid is CCCCCC(NC(C)C)C(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)heptanoic acid?
The InChIKey is RHYYIEBJTAMVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-5-6-7-9(10(12)13)11-8(2)3/h8-9,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(propan-2-ylamino)heptanoic acid?
2-(propan-2-ylamino)heptanoic acid has a molecular weight of 187.28 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)heptanoic acid is sourced from PubChem (CID 43754297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).