methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate

C9H19N3O3 — CID 118890371

IUPACmethyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate
SMILESCC[C@@](C)(N)[C@](N)(NC(=O)OC)C(C)=O
InChIInChI=1S/C9H19N3O3/c1-5-8(3,10)9(11,6(2)13)12-7(14)15-4/h5,10-11H2,1-4H3,(H,12,14)/t8-,9-/m1/s1
InChIKeyPRSJCSKJDMOESQ-RKDXNWHRSA-N
MW217.27 g/mol
LogP-0.29
Rot. Bonds4

About methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate

methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 118890371) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate
PubChem CID118890371
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Namemethyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate
SMILESCC[C@@](C)(N)[C@](N)(NC(=O)OC)C(C)=O
InChIInChI=1S/C9H19N3O3/c1-5-8(3,10)9(11,6(2)13)12-7(14)15-4/h5,10-11H2,1-4H3,(H,12,14)/t8-,9-/m1/s1
InChIKeyPRSJCSKJDMOESQ-RKDXNWHRSA-N
XLogP-0.29
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate with MolForge

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Related Compounds

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CID 79792133
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methyl N-[4-(methoxycarbonylamino)-2,4-dimethylpentan-2-yl]carbamate
CID 88863473
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate
CID 104701566
(2-amino-2-methylbutyl) N-ethylcarbamate
CID 79337657
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
methyl 2-(3-methylpentan-3-ylamino)-2-oxoacetate
CID 106330975
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
(2-amino-2-methylbutyl) methyl carbonate
CID 79336943

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate (CID 118890371) is methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate is CC[C@@](C)(N)[C@](N)(NC(=O)OC)C(C)=O.
What is the InChIKey of methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is PRSJCSKJDMOESQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-5-8(3,10)9(11,6(2)13)12-7(14)15-4/h5,10-11H2,1-4H3,(H,12,14)/t8-,9-/m1/s1.
What are the key properties of methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate?
methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 217.27 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 118890371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).