3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid

C12H25N3O5S — CID 63860060

IUPAC3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C12H25N3O5S/c1-9(2)15(7-6-10(16)17)11(18)13-8-12(3,4)14-21(5,19)20/h9,14H,6-8H2,1-5H3,(H,13,18)(H,16,17)
InChIKeyDBYIMBGLNLQZBO-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.21
Rot. Bonds8

About 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid

3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 63860060) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID63860060
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C12H25N3O5S/c1-9(2)15(7-6-10(16)17)11(18)13-8-12(3,4)14-21(5,19)20/h9,14H,6-8H2,1-5H3,(H,13,18)(H,16,17)
InChIKeyDBYIMBGLNLQZBO-UHFFFAOYSA-N
XLogP0.21
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]acetic acid
CID 63860059
2-[carboxymethyl-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl]amino]acetic acid
CID 63858308
N-[2-(methanesulfonamido)-2-methylpropyl]-2-sulfanylpropanamide
CID 107030203
(2S)-2-amino-N-[2-(methanesulfonamido)-2-methylpropyl]propanamide
CID 78952829
N-[2-(methanesulfonamido)-2-methylpropyl]-2-(propan-2-ylamino)acetamide
CID 63865581
(2S)-2-amino-N-[2-(methanesulfonamido)-2-methylpropyl]-3-methylbutanamide
CID 63865932
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl-propan-2-ylamino]propanoic acid
CID 61203436
3-[dimethylaminocarbamoyl(propan-2-yl)amino]propanoic acid
CID 83020290
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
3-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbutanoic acid
CID 79397099
4-methyl-4-[[propan-2-yl(propyl)carbamoyl]amino]pentanoic acid
CID 62048697
3-[(2-amino-2-cyclopropylpropanoyl)-propan-2-ylamino]propanoic acid
CID 61162059

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid (CID 63860060) is 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is DBYIMBGLNLQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S/c1-9(2)15(7-6-10(16)17)11(18)13-8-12(3,4)14-21(5,19)20/h9,14H,6-8H2,1-5H3,(H,13,18)(H,16,17).
What are the key properties of 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid?
3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 323.42 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methanesulfonamido)-2-methylpropyl]carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 63860060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).