(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride

C9H21ClN4O2 — CID 87213115

IUPAC(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](NCCNC(N)=O)C(N)=O.Cl
InChIInChI=1S/C9H20N4O2.ClH/c1-9(2,3)6(7(10)14)12-4-5-13-8(11)15;/h6,12H,4-5H2,1-3H3,(H2,10,14)(H3,11,13,15);1H/t6-;/m1./s1
InChIKeyZBPMGBQJQKBLOZ-FYZOBXCZSA-N
MW252.75 g/mol
LogP-0.43
Rot. Bonds5

About (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 87213115) has the molecular formula C9H21ClN4O2 and a molecular weight of 252.75 g/mol. Its IUPAC name is (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride
PubChem CID87213115
Molecular FormulaC9H21ClN4O2
Molecular Weight252.75 g/mol
Exact Mass252.14
IUPAC Name(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](NCCNC(N)=O)C(N)=O.Cl
InChIInChI=1S/C9H20N4O2.ClH/c1-9(2,3)6(7(10)14)12-4-5-13-8(11)15;/h6,12H,4-5H2,1-3H3,(H2,10,14)(H3,11,13,15);1H/t6-;/m1./s1
InChIKeyZBPMGBQJQKBLOZ-FYZOBXCZSA-N
XLogP-0.43
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride (CID 87213115) is (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](NCCNC(N)=O)C(N)=O.Cl.
What is the InChIKey of (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is ZBPMGBQJQKBLOZ-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H20N4O2.ClH/c1-9(2,3)6(7(10)14)12-4-5-13-8(11)15;/h6,12H,4-5H2,1-3H3,(H2,10,14)(H3,11,13,15);1H/t6-;/m1./s1.
What are the key properties of (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(carbamoylamino)ethylamino]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 87213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).