(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid

C12H24N2O3 — CID 78974776

IUPAC(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NC(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(9(15)16)13-10(17)14-12(5,6)7-11(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyVSQSWYWKLQSKKQ-QMMMGPOBSA-N
MW244.33 g/mol
LogP1.97
Rot. Bonds4

About (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid

(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid (PubChem CID 78974776) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
PubChem CID78974776
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NC(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(9(15)16)13-10(17)14-12(5,6)7-11(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyVSQSWYWKLQSKKQ-QMMMGPOBSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330759
(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
5-methoxy-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 81086247
1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 58798763
(2S)-2-(2,2-dimethylbutylcarbamoylamino)propanoic acid
CID 103463188
3,3,3-trifluoro-2-methyl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 79788617
2-thiophen-2-yl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)acetic acid
CID 115285428
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
2-(2-phenylpropan-2-ylcarbamoylamino)propanoic acid
CID 110490509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid (CID 78974776) is (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid is C[C@H](NC(=O)NC(C)(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is VSQSWYWKLQSKKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(9(15)16)13-10(17)14-12(5,6)7-11(2,3)4/h8H,7H2,1-6H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid?
(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 78974776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).