3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H24N2O6 — CID 123133986

IUPAC3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(O)N(CC(NC(=O)OC(C)(C)C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H24N2O6/c1-7(15)14(8(2)16)6-9(10(17)18)13-11(19)20-12(3,4)5/h7-9,15-16H,6H2,1-5H3,(H,13,19)(H,17,18)/t7-,8?,9?/m1/s1
InChIKeySEPMLXIOOAVSEU-AFPNSQJFSA-N
MW292.33 g/mol
LogP-0.06
Rot. Bonds6

About 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 123133986) has the molecular formula C12H24N2O6 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID123133986
Molecular FormulaC12H24N2O6
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Name3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(O)N(CC(NC(=O)OC(C)(C)C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H24N2O6/c1-7(15)14(8(2)16)6-9(10(17)18)13-11(19)20-12(3,4)5/h7-9,15-16H,6H2,1-5H3,(H,13,19)(H,17,18)/t7-,8?,9?/m1/s1
InChIKeySEPMLXIOOAVSEU-AFPNSQJFSA-N
XLogP-0.06
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118606197
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 123133986) is 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(O)N(CC(NC(=O)OC(C)(C)C)C(=O)O)[C@@H](C)O.
What is the InChIKey of 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SEPMLXIOOAVSEU-AFPNSQJFSA-N. The full InChI is InChI=1S/C12H24N2O6/c1-7(15)14(8(2)16)6-9(10(17)18)13-11(19)20-12(3,4)5/h7-9,15-16H,6H2,1-5H3,(H,13,19)(H,17,18)/t7-,8?,9?/m1/s1.
What are the key properties of 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxyethyl-[(1R)-1-hydroxyethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 123133986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).