(3-amino-4-methylheptan-3-yl)carbamic acid

C9H20N2O2 — CID 87603928

IUPAC(3-amino-4-methylheptan-3-yl)carbamic acid
SMILESCCCC(C)C(N)(CC)NC(=O)O
InChIInChI=1S/C9H20N2O2/c1-4-6-7(3)9(10,5-2)11-8(12)13/h7,11H,4-6,10H2,1-3H3,(H,12,13)
InChIKeyXPXCCAVHGWPGJY-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.76
Rot. Bonds5

About (3-amino-4-methylheptan-3-yl)carbamic acid

(3-amino-4-methylheptan-3-yl)carbamic acid (PubChem CID 87603928) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3-amino-4-methylheptan-3-yl)carbamic acid.

Molecular Properties

Compound Name(3-amino-4-methylheptan-3-yl)carbamic acid
PubChem CID87603928
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name(3-amino-4-methylheptan-3-yl)carbamic acid
SMILESCCCC(C)C(N)(CC)NC(=O)O
InChIInChI=1S/C9H20N2O2/c1-4-6-7(3)9(10,5-2)11-8(12)13/h7,11H,4-6,10H2,1-3H3,(H,12,13)
InChIKeyXPXCCAVHGWPGJY-UHFFFAOYSA-N
XLogP1.76
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methyl-2-(trifluoromethyl)hexanoic acid
CID 107887883
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
2,3-dimethylhexan-2-amine;hexanoic acid
CID 173175162
3-amino-3,6-dimethylnonan-4-one
CID 116590350
2-butan-2-yl-2-fluoro-3-methylhexanamide
CID 54304177
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
2,3-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 107889835
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
2,3-dimethyl-2-propan-2-ylhexanamide
CID 56985288
3-amino-3,5-dimethyloctan-4-one
CID 107890205

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylheptan-3-yl)carbamic acid?
The IUPAC name of (3-amino-4-methylheptan-3-yl)carbamic acid (CID 87603928) is (3-amino-4-methylheptan-3-yl)carbamic acid.
What is the SMILES notation for (3-amino-4-methylheptan-3-yl)carbamic acid?
The canonical SMILES for (3-amino-4-methylheptan-3-yl)carbamic acid is CCCC(C)C(N)(CC)NC(=O)O.
What is the InChIKey of (3-amino-4-methylheptan-3-yl)carbamic acid?
The InChIKey is XPXCCAVHGWPGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-4-6-7(3)9(10,5-2)11-8(12)13/h7,11H,4-6,10H2,1-3H3,(H,12,13).
What are the key properties of (3-amino-4-methylheptan-3-yl)carbamic acid?
(3-amino-4-methylheptan-3-yl)carbamic acid has a molecular weight of 188.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylheptan-3-yl)carbamic acid is sourced from PubChem (CID 87603928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).