4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid

C10H18N2O8 — CID 163076957

IUPAC4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid
SMILESO=C(O)CNCCC(NCC(O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O8/c13-6(8(16)10(19)20)3-12-5(9(17)18)1-2-11-4-7(14)15/h5-6,8,11-13,16H,1-4H2,(H,14,15)(H,17,18)(H,19,20)
InChIKeyJSPZIZJZUYTXTO-UHFFFAOYSA-N
MW294.26 g/mol
LogP-3.10
Rot. Bonds11

About 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid

4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid (PubChem CID 163076957) has the molecular formula C10H18N2O8 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid
PubChem CID163076957
Molecular FormulaC10H18N2O8
Molecular Weight294.26 g/mol
Exact Mass294.11
IUPAC Name4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid
SMILESO=C(O)CNCCC(NCC(O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O8/c13-6(8(16)10(19)20)3-12-5(9(17)18)1-2-11-4-7(14)15/h5-6,8,11-13,16H,1-4H2,(H,14,15)(H,17,18)(H,19,20)
InChIKeyJSPZIZJZUYTXTO-UHFFFAOYSA-N
XLogP-3.10
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid
CID 21121956
2-[(3-methyl-4-oxopentyl)amino]acetic acid
CID 175017572
2,3-bis(carboxymethylamino)propanoic acid
CID 10922022
(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
2-(3,3-diaminopropylamino)acetic acid
CID 150012608
2-(3-hydroxypentylamino)acetic acid
CID 91143486
2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid
CID 174336280
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
CID 130427043
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid?
The IUPAC name of 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid (CID 163076957) is 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid.
What is the SMILES notation for 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid?
The canonical SMILES for 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid is O=C(O)CNCCC(NCC(O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid?
The InChIKey is JSPZIZJZUYTXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O8/c13-6(8(16)10(19)20)3-12-5(9(17)18)1-2-11-4-7(14)15/h5-6,8,11-13,16H,1-4H2,(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid?
4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid has a molecular weight of 294.26 g/mol, XLogP of -3.10, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-3-(carboxymethylamino)propyl]amino]-2,3-dihydroxybutanoic acid is sourced from PubChem (CID 163076957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).