(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid

C9H20N4O3 — CID 89071497

IUPAC(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid
SMILESNCCCN(CCN)C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C9H20N4O3/c10-2-1-4-13(5-3-11)8(14)6-7(12)9(15)16/h7H,1-6,10-12H2,(H,15,16)/t7-/m0/s1
InChIKeyCGSGXHWLTQNDBA-ZETCQYMHSA-N
MW232.28 g/mol
LogP-2.08
Rot. Bonds8

About (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid

(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid (PubChem CID 89071497) has the molecular formula C9H20N4O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid
PubChem CID89071497
Molecular FormulaC9H20N4O3
Molecular Weight232.28 g/mol
Exact Mass232.15
IUPAC Name(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid
SMILESNCCCN(CCN)C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C9H20N4O3/c10-2-1-4-13(5-3-11)8(14)6-7(12)9(15)16/h7H,1-6,10-12H2,(H,15,16)/t7-/m0/s1
InChIKeyCGSGXHWLTQNDBA-ZETCQYMHSA-N
XLogP-2.08
TPSA135.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 76853662
2-amino-N',N'-bis(2-aminoethyl)butanediamide
CID 90996952
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
zinc 2,5-diaminopentanoic acid
CID 56838280
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid
CID 88676174
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid (CID 89071497) is (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid is NCCCN(CCN)C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid?
The InChIKey is CGSGXHWLTQNDBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H20N4O3/c10-2-1-4-13(5-3-11)8(14)6-7(12)9(15)16/h7H,1-6,10-12H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid has a molecular weight of 232.28 g/mol, XLogP of -2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 89071497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).