(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid

C9H19NO4 — CID 172551344

IUPAC(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid
SMILESCC(C)C[C@H](NCO)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H19NO4/c1-6(2)3-7(10-5-11)8(12)4-9(13)14/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t7-,8-/m0/s1
InChIKeyRTQLFUPXMNUAHJ-YUMQZZPRSA-N
MW205.25 g/mol
LogP-0.22
Rot. Bonds7

About (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid

(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid (PubChem CID 172551344) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid
PubChem CID172551344
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid
SMILESCC(C)C[C@H](NCO)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H19NO4/c1-6(2)3-7(10-5-11)8(12)4-9(13)14/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t7-,8-/m0/s1
InChIKeyRTQLFUPXMNUAHJ-YUMQZZPRSA-N
XLogP-0.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;(3S,4S)-4-hydrazinyl-3-hydroxy-6-methylheptanoic acid
CID 158383672
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
CID 88665450
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]azanide;osmium(1+)
CID 175753932
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
3-methylbutanoic acid
CID 20849036
azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-fluoro-4-hydroxypentanoic acid
CID 22986894
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
hydrazine;3-methylbutanoic acid
CID 175217584
CID 90459779
CID 90459779

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid (CID 172551344) is (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid is CC(C)C[C@H](NCO)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid?
The InChIKey is RTQLFUPXMNUAHJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H19NO4/c1-6(2)3-7(10-5-11)8(12)4-9(13)14/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid?
(3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid has a molecular weight of 205.25 g/mol, XLogP of -0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-(hydroxymethylamino)-6-methylheptanoic acid is sourced from PubChem (CID 172551344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).