2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid

C12H22N2O3 — CID 63002690

IUPAC2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
SMILESCC(C)CCCNC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(2)4-3-7-13-12(17)14-10(11(15)16)9-5-6-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyINJSFHFNNSCNCZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.59
Rot. Bonds7

About 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid

2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid (PubChem CID 63002690) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
PubChem CID63002690
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
SMILESCC(C)CCCNC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-8(2)4-3-7-13-12(17)14-10(11(15)16)9-5-6-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyINJSFHFNNSCNCZ-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
CID 55107728
2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
CID 61404684
2-cyclopropyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763656
2-cyclopropyl-2-[2-(dimethylamino)ethylcarbamoylamino]acetic acid
CID 62695644
2-cyclopropyl-2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]acetic acid
CID 79400967
2-cyclopropyl-2-(2-ethoxyethylcarbamoylamino)acetic acid
CID 62711213
2-cyclopropyl-2-[2-(diethylamino)ethylcarbamoylamino]acetic acid
CID 62710692
2-cyclohexyl-2-(propylcarbamoylamino)acetic acid
CID 61014378
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
2-cyclopropyl-2-[2-(dimethylamino)propylcarbamoylamino]acetic acid
CID 62711231
2-cyclohexyl-2-(2-cyclopropylpropylcarbamoylamino)acetic acid
CID 103997560
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid (CID 63002690) is 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid is CC(C)CCCNC(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid?
The InChIKey is INJSFHFNNSCNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)4-3-7-13-12(17)14-10(11(15)16)9-5-6-9/h8-10H,3-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid?
2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid has a molecular weight of 242.32 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid is sourced from PubChem (CID 63002690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).