2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid

C10H17N3O4 — CID 81081870

IUPAC2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N(C)C(C)CC#N)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-7(4-5-11)13(2)10(16)12-8(6-17-3)9(14)15/h7-8H,4,6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyPWSMVAWBTYNFIZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.03
Rot. Bonds6

About 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid

2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid (PubChem CID 81081870) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
PubChem CID81081870
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N(C)C(C)CC#N)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-7(4-5-11)13(2)10(16)12-8(6-17-3)9(14)15/h7-8H,4,6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyPWSMVAWBTYNFIZ-UHFFFAOYSA-N
XLogP0.03
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-[[methyl(pentan-2-yl)carbamoyl]amino]propanoic acid
CID 81083904
3-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662945
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]pentanedioic acid
CID 61452729
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086122
4-methoxy-2-[[methyl(pentan-2-yl)carbamoyl]amino]butanoic acid
CID 62480432
2-(dipropylcarbamoylamino)-3-methoxypropanoic acid
CID 81084585
3-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 81086301
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766
2-[[butan-2-yl(2-methoxyethyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086150
2-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081493

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid (CID 81081870) is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)N(C)C(C)CC#N)C(=O)O.
What is the InChIKey of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid?
The InChIKey is PWSMVAWBTYNFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-7(4-5-11)13(2)10(16)12-8(6-17-3)9(14)15/h7-8H,4,6H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid?
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81081870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).