propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate

C10H20N2O3 — CID 97170653

IUPACpropyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
SMILESCCCOC(=O)[C@@H](NC(N)=O)[C@@H](C)CC
InChIInChI=1S/C10H20N2O3/c1-4-6-15-9(13)8(7(3)5-2)12-10(11)14/h7-8H,4-6H2,1-3H3,(H3,11,12,14)/t7-,8-/m0/s1
InChIKeyVTPAUQLIRODGQK-YUMQZZPRSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds6

About propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate

propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate (PubChem CID 97170653) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namepropyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
PubChem CID97170653
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Namepropyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
SMILESCCCOC(=O)[C@@H](NC(N)=O)[C@@H](C)CC
InChIInChI=1S/C10H20N2O3/c1-4-6-15-9(13)8(7(3)5-2)12-10(11)14/h7-8H,4-6H2,1-3H3,(H3,11,12,14)/t7-,8-/m0/s1
InChIKeyVTPAUQLIRODGQK-YUMQZZPRSA-N
XLogP1.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
CID 2537471
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
CID 82110698
2-(carbamoylamino)-N-(2-ethylbutyl)-3-methylpentanamide
CID 115613559
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-3-methylpentanamide
CID 83029431
(3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)urea
CID 60634981

Frequently Asked Questions

What is the IUPAC name of propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
The IUPAC name of propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate (CID 97170653) is propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate.
What is the SMILES notation for propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
The canonical SMILES for propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate is CCCOC(=O)[C@@H](NC(N)=O)[C@@H](C)CC.
What is the InChIKey of propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
The InChIKey is VTPAUQLIRODGQK-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-4-6-15-9(13)8(7(3)5-2)12-10(11)14/h7-8H,4-6H2,1-3H3,(H3,11,12,14)/t7-,8-/m0/s1.
What are the key properties of propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate?
propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 97170653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).