(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide

C14H19N3O4 — CID 2373139

IUPAC(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19N3O4/c1-3-8(2)12(17-14(15)19)13(18)16-9-4-5-10-11(6-9)21-7-20-10/h4-6,8,12H,3,7H2,1-2H3,(H,16,18)(H3,15,17,19)/t8-,12-/m0/s1
InChIKeyYDBSVCSUHVCOFG-UFBFGSQYSA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds5

About (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide

(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide (PubChem CID 2373139) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
PubChem CID2373139
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19N3O4/c1-3-8(2)12(17-14(15)19)13(18)16-9-4-5-10-11(6-9)21-7-20-10/h4-6,8,12H,3,7H2,1-2H3,(H,16,18)(H3,15,17,19)/t8-,12-/m0/s1
InChIKeyYDBSVCSUHVCOFG-UFBFGSQYSA-N
XLogP1.44
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
(3S)-N-[(2S,3S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40870565
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
(2S,3S)-2-(carbamoylamino)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-methylpentanamide
CID 9474012
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide (CID 2373139) is (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide is CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide?
The InChIKey is YDBSVCSUHVCOFG-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-8(2)12(17-14(15)19)13(18)16-9-4-5-10-11(6-9)21-7-20-10/h4-6,8,12H,3,7H2,1-2H3,(H,16,18)(H3,15,17,19)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide?
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide has a molecular weight of 293.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide is sourced from PubChem (CID 2373139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).