N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide

C10H21N3O — CID 134570827

IUPACN-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide
SMILES[H]/N=C(\N)[C@@H](NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C10H21N3O/c1-6(2)5-8(14)13-9(7(3)4)10(11)12/h6-7,9H,5H2,1-4H3,(H3,11,12)(H,13,14)/t9-/m0/s1
InChIKeyADNFOSHWLMSQJB-VIFPVBQESA-N
MW199.30 g/mol
LogP1.11
Rot. Bonds5

About N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide

N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide (PubChem CID 134570827) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide
PubChem CID134570827
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC NameN-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide
SMILES[H]/N=C(\N)[C@@H](NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C10H21N3O/c1-6(2)5-8(14)13-9(7(3)4)10(11)12/h6-7,9H,5H2,1-4H3,(H3,11,12)(H,13,14)/t9-/m0/s1
InChIKeyADNFOSHWLMSQJB-VIFPVBQESA-N
XLogP1.11
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide (CID 134570827) is N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide is [H]/N=C(\N)[C@@H](NC(=O)CC(C)C)C(C)C.
What is the InChIKey of N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide?
The InChIKey is ADNFOSHWLMSQJB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21N3O/c1-6(2)5-8(14)13-9(7(3)4)10(11)12/h6-7,9H,5H2,1-4H3,(H3,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide?
N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide has a molecular weight of 199.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-imino-3-methylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 134570827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).