(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid

C11H22N4O3 — CID 67154377

IUPAC(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)NCCN1CCCC1)C(=O)O
InChIInChI=1S/C11H22N4O3/c12-9(10(16)17)3-4-13-11(18)14-5-8-15-6-1-2-7-15/h9H,1-8,12H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyXDNWLBBPWCDLAP-VIFPVBQESA-N
MW258.32 g/mol
LogP-0.82
Rot. Bonds7

About (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid

(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid (PubChem CID 67154377) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
PubChem CID67154377
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)NCCN1CCCC1)C(=O)O
InChIInChI=1S/C11H22N4O3/c12-9(10(16)17)3-4-13-11(18)14-5-8-15-6-1-2-7-15/h9H,1-8,12H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1
InChIKeyXDNWLBBPWCDLAP-VIFPVBQESA-N
XLogP-0.82
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-amino-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 70945574
2-amino-4-(azetidine-1-carbonylamino)butanoic acid
CID 70945804
(2S)-2-amino-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 79025416
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-ylethyl)pentanamide;dihydrochloride
CID 119834347
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
CID 87289621
6-amino-2-methyl-N-(2-pyrrolidin-1-ylethyl)heptanamide
CID 65292561
2-amino-4-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 43516867
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 81069421
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid (CID 67154377) is (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid is N[C@@H](CCNC(=O)NCCN1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid?
The InChIKey is XDNWLBBPWCDLAP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N4O3/c12-9(10(16)17)3-4-13-11(18)14-5-8-15-6-1-2-7-15/h9H,1-8,12H2,(H,16,17)(H2,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid?
(2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-pyrrolidin-1-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 67154377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).