3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid

C10H18N4O5 — CID 158481930

IUPAC3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid
SMILESNCCN(CCNC(=O)CC(=O)O)C(=O)CC(N)=O
InChIInChI=1S/C10H18N4O5/c11-1-3-14(9(17)5-7(12)15)4-2-13-8(16)6-10(18)19/h1-6,11H2,(H2,12,15)(H,13,16)(H,18,19)
InChIKeyHHPSOXSKGPBKQA-UHFFFAOYSA-N
MW274.28 g/mol
LogP-2.76
Rot. Bonds9

About 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid

3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid (PubChem CID 158481930) has the molecular formula C10H18N4O5 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid
PubChem CID158481930
Molecular FormulaC10H18N4O5
Molecular Weight274.28 g/mol
Exact Mass274.13
IUPAC Name3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid
SMILESNCCN(CCNC(=O)CC(=O)O)C(=O)CC(N)=O
InChIInChI=1S/C10H18N4O5/c11-1-3-14(9(17)5-7(12)15)4-2-13-8(16)6-10(18)19/h1-6,11H2,(H2,12,15)(H,13,16)(H,18,19)
InChIKeyHHPSOXSKGPBKQA-UHFFFAOYSA-N
XLogP-2.76
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 59872885
CID 59872885
3-[(2-amino-2-oxoethyl)amino]-3-oxopropanoic acid
CID 62230553
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N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097
N',N'-bis[4-(dimethylamino)butyl]propanediamide
CID 172710521
3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid
CID 72715074
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide
CID 140929800
CID 156874754
CID 156874754
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
CID 21492333
N-(2-aminoethyl)-N',N'-dipropylbutanediamide;hydrochloride
CID 119382280
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid (CID 158481930) is 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid is NCCN(CCNC(=O)CC(=O)O)C(=O)CC(N)=O.
What is the InChIKey of 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid?
The InChIKey is HHPSOXSKGPBKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O5/c11-1-3-14(9(17)5-7(12)15)4-2-13-8(16)6-10(18)19/h1-6,11H2,(H2,12,15)(H,13,16)(H,18,19).
What are the key properties of 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid?
3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid has a molecular weight of 274.28 g/mol, XLogP of -2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 158481930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).