(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide

C16H25N3O4 — CID 2126900

IUPAC(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25N3O4/c1-5-10(2)14(19-16(17)21)15(20)18-9-11-6-7-12(22-3)13(8-11)23-4/h6-8,10,14H,5,9H2,1-4H3,(H,18,20)(H3,17,19,21)/t10-,14+/m1/s1
InChIKeyXRPIPIDHSHSKBO-YGRLFVJLSA-N
MW323.39 g/mol
LogP1.40
Rot. Bonds8

About (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide

(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide (PubChem CID 2126900) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
PubChem CID2126900
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](NC(N)=O)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25N3O4/c1-5-10(2)14(19-16(17)21)15(20)18-9-11-6-7-12(22-3)13(8-11)23-4/h6-8,10,14H,5,9H2,1-4H3,(H,18,20)(H3,17,19,21)/t10-,14+/m1/s1
InChIKeyXRPIPIDHSHSKBO-YGRLFVJLSA-N
XLogP1.40
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24539398
(2R,3R)-2-(carbamoylamino)-N-[(2-methoxyphenyl)methyl]-3-methylpentanamide
CID 2713290
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
CID 78773055
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpentanamide
CID 119730114
[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
CID 7331148
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
2-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 18159420

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide?
The IUPAC name of (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide (CID 2126900) is (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide is CC[C@@H](C)[C@H](NC(N)=O)C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide?
The InChIKey is XRPIPIDHSHSKBO-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-5-10(2)14(19-16(17)21)15(20)18-9-11-6-7-12(22-3)13(8-11)23-4/h6-8,10,14H,5,9H2,1-4H3,(H,18,20)(H3,17,19,21)/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide?
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide has a molecular weight of 323.39 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide is sourced from PubChem (CID 2126900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).