(2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid

C9H18N4O3 — CID 118657365

IUPAC(2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid
SMILESNCCC(=O)N[C@@H](CC1CNCN1)C(=O)O
InChIInChI=1S/C9H18N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h6-7,11-12H,1-5,10H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyNIXKPYUUSMVZRA-MLWJPKLSSA-N
MW230.27 g/mol
LogP-2.19
Rot. Bonds6

About (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid

(2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid (PubChem CID 118657365) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid
PubChem CID118657365
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Name(2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid
SMILESNCCC(=O)N[C@@H](CC1CNCN1)C(=O)O
InChIInChI=1S/C9H18N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h6-7,11-12H,1-5,10H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyNIXKPYUUSMVZRA-MLWJPKLSSA-N
XLogP-2.19
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
(2S)-6-amino-2-(4-bromobutanoylamino)hexanoic acid
CID 155319887
2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid
CID 61157743
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
(2R)-2-(4-aminobutanoylamino)pentanoic acid
CID 103869889
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid
CID 170906430
4-amino-2-[3-(cyclopropylamino)propanoylamino]-4-oxobutanoic acid
CID 61158477
5-amino-2-[3-(cyclopropylamino)propanoylamino]-5-oxopentanoic acid
CID 61156701
8-[(4-amino-1-carboxybutyl)amino]-8-oxooctanoic acid
CID 118550134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid?
The IUPAC name of (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid (CID 118657365) is (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid?
The canonical SMILES for (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid is NCCC(=O)N[C@@H](CC1CNCN1)C(=O)O.
What is the InChIKey of (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid?
The InChIKey is NIXKPYUUSMVZRA-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H18N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h6-7,11-12H,1-5,10H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid?
(2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid has a molecular weight of 230.27 g/mol, XLogP of -2.19, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropanoylamino)-3-imidazolidin-4-ylpropanoic acid is sourced from PubChem (CID 118657365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).