(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid

C11H21N3O3 — CID 54953860

IUPAC(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
SMILESCC(CN1CCCC1)NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-8(7-14-5-3-4-6-14)12-11(17)13-9(2)10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1
InChIKeyQBEMRUCNRNUXAG-GKAPJAKFSA-N
MW243.31 g/mol
LogP0.24
Rot. Bonds5

About (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid

(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid (PubChem CID 54953860) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
PubChem CID54953860
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
SMILESCC(CN1CCCC1)NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-8(7-14-5-3-4-6-14)12-11(17)13-9(2)10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1
InChIKeyQBEMRUCNRNUXAG-GKAPJAKFSA-N
XLogP0.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566478
(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475973
(2S)-2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566498
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502
2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
CID 114898104
3-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953755
(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838972
1-propyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590520
1-cyclopropyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 115579826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid (CID 54953860) is (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid is CC(CN1CCCC1)NC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is QBEMRUCNRNUXAG-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-8(7-14-5-3-4-6-14)12-11(17)13-9(2)10(15)16/h8-9H,3-7H2,1-2H3,(H,15,16)(H2,12,13,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid?
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 243.31 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 54953860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).