(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid

C13H23NO6 — CID 140968568

IUPAC(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)[C@](C)(O)C(=O)O)N(C)C(=O)C(C)O
InChIInChI=1S/C13H23NO6/c1-6-7(2)9(14(5)11(17)8(3)15)10(16)13(4,20)12(18)19/h7-9,15,20H,6H2,1-5H3,(H,18,19)/t7-,8?,9-,13-/m0/s1
InChIKeyWLBUIDMNOMFHMJ-CSQKOBRTSA-N
MW289.33 g/mol
LogP-0.35
Rot. Bonds7

About (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid

(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid (PubChem CID 140968568) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid
PubChem CID140968568
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)[C@](C)(O)C(=O)O)N(C)C(=O)C(C)O
InChIInChI=1S/C13H23NO6/c1-6-7(2)9(14(5)11(17)8(3)15)10(16)13(4,20)12(18)19/h7-9,15,20H,6H2,1-5H3,(H,18,19)/t7-,8?,9-,13-/m0/s1
InChIKeyWLBUIDMNOMFHMJ-CSQKOBRTSA-N
XLogP-0.35
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 157494220
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CID 62397285
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CID 58901328
(2S)-2-hydroxy-N-methyl-N-propan-2-ylpropanamide
CID 59641758
ethane;2-[ethyl(methyl)amino]-3-methylpentanoic acid
CID 143677823
(4S,5S)-4-[tert-butyl(methyl)amino]-2,5-dimethylheptan-3-one
CID 177276642
(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid
CID 67719146
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
(2R,4R,6S)-9-amino-4-[(2S)-butan-2-yl]-6-(dimethylamino)-2-hydroxy-6-[(2S)-2-hydroxypropanoyl]-4-[[(2R)-2-hydroxypropanoyl]-methylamino]-2-methyl-3,5,8-trioxoundecanoic acid
CID 139993404
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
butyl (2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoate
CID 89359571
2-hydroxy-3,4-dimethyl-2-propan-2-ylhexanoic acid
CID 79303592

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid?
The IUPAC name of (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid (CID 140968568) is (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid.
What is the SMILES notation for (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid?
The canonical SMILES for (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid is CC[C@H](C)[C@@H](C(=O)[C@](C)(O)C(=O)O)N(C)C(=O)C(C)O.
What is the InChIKey of (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid?
The InChIKey is WLBUIDMNOMFHMJ-CSQKOBRTSA-N. The full InChI is InChI=1S/C13H23NO6/c1-6-7(2)9(14(5)11(17)8(3)15)10(16)13(4,20)12(18)19/h7-9,15,20H,6H2,1-5H3,(H,18,19)/t7-,8?,9-,13-/m0/s1.
What are the key properties of (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid?
(2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-hydroxy-4-[2-hydroxypropanoyl(methyl)amino]-2,5-dimethyl-3-oxoheptanoic acid is sourced from PubChem (CID 140968568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).