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

C8H18N4O3 — CID 87365621

IUPAC(3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid
SMILESNCCN(CCN)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C8H18N4O3/c9-1-3-12(4-2-10)8(15)6(11)5-7(13)14/h6H,1-5,9-11H2,(H,13,14)/t6-/m0/s1
InChIKeyZVHHBGBJRPKIQE-LURJTMIESA-N
MW218.26 g/mol
LogP-2.47
Rot. Bonds7

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

(3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid (PubChem CID 87365621) has the molecular formula C8H18N4O3 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid
PubChem CID87365621
Molecular FormulaC8H18N4O3
Molecular Weight218.26 g/mol
Exact Mass218.14
IUPAC Name(3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid
SMILESNCCN(CCN)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C8H18N4O3/c9-1-3-12(4-2-10)8(15)6(11)5-7(13)14/h6H,1-5,9-11H2,(H,13,14)/t6-/m0/s1
InChIKeyZVHHBGBJRPKIQE-LURJTMIESA-N
XLogP-2.47
TPSA135.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 151148
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CID 302429
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CID 471583
Sakacin A
CID 382302
2-(1-Methyl-3-oxopiperazin-2-yl)acetic acid
CID 653824
H-Asp-asp-asp-asp-OH
CID 10028036
Asp-boroPro
CID 57689726
NoName_1308
CID 332965
(S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid
CID 11206225
H-Asp-Ala-Asp-Asp-OH
CID 10094442
Aspartylasparagine
CID 18218190
Ala-Asp-Gly
CID 13891595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid (CID 87365621) is (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid is NCCN(CCN)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid?
The InChIKey is ZVHHBGBJRPKIQE-LURJTMIESA-N. The full InChI is InChI=1S/C8H18N4O3/c9-1-3-12(4-2-10)8(15)6(11)5-7(13)14/h6H,1-5,9-11H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid has a molecular weight of 218.26 g/mol, XLogP of -2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 87365621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).