(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H22N2O7 — CID 166937037

IUPAC(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@@H](O)CCO)C(=O)O
InChIInChI=1S/C12H22N2O7/c1-12(2,3)21-11(20)14-7(10(18)19)6-13-9(17)8(16)4-5-15/h7-8,15-16H,4-6H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)/t7-,8-/m0/s1
InChIKeyFZWFGWXAOPFIDA-YUMQZZPRSA-N
MW306.32 g/mol
LogP-1.18
Rot. Bonds7

About (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 166937037) has the molecular formula C12H22N2O7 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID166937037
Molecular FormulaC12H22N2O7
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Name(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@@H](O)CCO)C(=O)O
InChIInChI=1S/C12H22N2O7/c1-12(2,3)21-11(20)14-7(10(18)19)6-13-9(17)8(16)4-5-15/h7-8,15-16H,4-6H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)/t7-,8-/m0/s1
InChIKeyFZWFGWXAOPFIDA-YUMQZZPRSA-N
XLogP-1.18
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
(2R)-3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 34175663
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
(2S)-3-[(2-methylpropan-2-yl)oxyamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139885589
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
CID 89439150

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 166937037) is (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@@H](O)CCO)C(=O)O.
What is the InChIKey of (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FZWFGWXAOPFIDA-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N2O7/c1-12(2,3)21-11(20)14-7(10(18)19)6-13-9(17)8(16)4-5-15/h7-8,15-16H,4-6H2,1-3H3,(H,13,17)(H,14,20)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 306.32 g/mol, XLogP of -1.18, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 166937037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).