2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid

C10H18N2O9 — CID 21121956

IUPAC2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid
SMILESO=C(O)CNCC(O)C(NCC(O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O9/c13-4(1-11-3-6(15)16)7(9(18)19)12-2-5(14)8(17)10(20)21/h4-5,7-8,11-14,17H,1-3H2,(H,15,16)(H,18,19)(H,20,21)
InChIKeyMTSCMKDFRXDNNA-UHFFFAOYSA-N
MW310.26 g/mol
LogP-4.13
Rot. Bonds11

About 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid

2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid (PubChem CID 21121956) has the molecular formula C10H18N2O9 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid
PubChem CID21121956
Molecular FormulaC10H18N2O9
Molecular Weight310.26 g/mol
Exact Mass310.10
IUPAC Name2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid
SMILESO=C(O)CNCC(O)C(NCC(O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O9/c13-4(1-11-3-6(15)16)7(9(18)19)12-2-5(14)8(17)10(20)21/h4-5,7-8,11-14,17H,1-3H2,(H,15,16)(H,18,19)(H,20,21)
InChIKeyMTSCMKDFRXDNNA-UHFFFAOYSA-N
XLogP-4.13
TPSA196.65 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.26
LogP ≤ 5-4.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid (CID 21121956) is 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid is O=C(O)CNCC(O)C(NCC(O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid?
The InChIKey is MTSCMKDFRXDNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O9/c13-4(1-11-3-6(15)16)7(9(18)19)12-2-5(14)8(17)10(20)21/h4-5,7-8,11-14,17H,1-3H2,(H,15,16)(H,18,19)(H,20,21).
What are the key properties of 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid?
2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid has a molecular weight of 310.26 g/mol, XLogP of -4.13, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carboxy-2,3-dihydroxypropyl)amino]-4-(carboxymethylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 21121956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).