(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid

C11H21N3O4 — CID 103995647

IUPAC(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NCCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-8(10(16)17)14-11(18)12-6-5-9(15)13-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,15)(H,16,17)(H2,12,14,18)/t8-/m0/s1
InChIKeyYBBQMRANLMPVOX-QMMMGPOBSA-N
MW259.31 g/mol
LogP0.06
Rot. Bonds7

About (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid

(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid (PubChem CID 103995647) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
PubChem CID103995647
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
SMILESCC[C@H](NC(=O)NCCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-4-8(10(16)17)14-11(18)12-6-5-9(15)13-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,15)(H,16,17)(H2,12,14,18)/t8-/m0/s1
InChIKeyYBBQMRANLMPVOX-QMMMGPOBSA-N
XLogP0.06
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-5-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]pentanoic acid
CID 103995632
2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]butanoic acid
CID 119223676
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 79401646
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoic acid
CID 64667377
(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
CID 83205276
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
3-hydroxy-2-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 113410923

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid (CID 103995647) is (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid is CC[C@H](NC(=O)NCCC(=O)NC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid?
The InChIKey is YBBQMRANLMPVOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-4-8(10(16)17)14-11(18)12-6-5-9(15)13-7(2)3/h7-8H,4-6H2,1-3H3,(H,13,15)(H,16,17)(H2,12,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid?
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 103995647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).