(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid

C9H17N3O4 — CID 83193774

IUPAC(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid
SMILESCC(C)NC(=O)NC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)11-9(16)12-7(13)4-10-6(3)8(14)15/h5-6,10H,4H2,1-3H3,(H,14,15)(H2,11,12,13,16)/t6-/m0/s1
InChIKeyDOXXRHOSJQPCHC-LURJTMIESA-N
MW231.25 g/mol
LogP-0.72
Rot. Bonds5

About (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid

(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid (PubChem CID 83193774) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid
PubChem CID83193774
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid
SMILESCC(C)NC(=O)NC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)11-9(16)12-7(13)4-10-6(3)8(14)15/h5-6,10H,4H2,1-3H3,(H,14,15)(H2,11,12,13,16)/t6-/m0/s1
InChIKeyDOXXRHOSJQPCHC-LURJTMIESA-N
XLogP-0.72
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83194615
(2S)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83192651
(2S)-2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83194919
2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid
CID 43466816
2-(carboxymethylamino)propanoic acid
CID 2764308
3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61160050
N-(1-hydroxypropan-2-yl)-2-(propan-2-ylamino)acetamide
CID 60841467
2-methyl-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]butanoic acid
CID 79790704
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 16785652
N-(methylcarbamoyl)-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 43402025
(2S)-2-[[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83195218
N-(4-hydroxybutan-2-yl)-2-(propan-2-ylamino)acetamide
CID 83176839

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid (CID 83193774) is (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid is CC(C)NC(=O)NC(=O)CN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid?
The InChIKey is DOXXRHOSJQPCHC-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(2)11-9(16)12-7(13)4-10-6(3)8(14)15/h5-6,10H,4H2,1-3H3,(H,14,15)(H2,11,12,13,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid?
(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 83193774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).