(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid

C12H23N3O4 — CID 107838972

IUPAC(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CN1CCCC1)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-9(8-15-6-2-3-7-15)14-12(19)13-5-4-10(16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1
InChIKeyMFGHRBIVORFMIG-AXDSSHIGSA-N
MW273.33 g/mol
LogP-0.39
Rot. Bonds7

About (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid

(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 107838972) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID107838972
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CN1CCCC1)NC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-9(8-15-6-2-3-7-15)14-12(19)13-5-4-10(16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1
InChIKeyMFGHRBIVORFMIG-AXDSSHIGSA-N
XLogP-0.39
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953755
1-propyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590520
1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590501
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502
2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286
(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475973
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566478
1-(3-hydroxy-4-methylpentyl)-3-[1-(3-methylpiperidin-1-yl)propan-2-yl]urea
CID 111505217
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
(2S)-2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 107838972) is (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(CN1CCCC1)NC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is MFGHRBIVORFMIG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-9(8-15-6-2-3-7-15)14-12(19)13-5-4-10(16)11(17)18/h9-10,16H,2-8H2,1H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
(2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107838972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).