(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid

C14H30N2O4 — CID 158523368

IUPAC(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid
SMILESCCCCCCC(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C8H17NO2.C6H13NO2/c1-2-3-4-5-6-7(9)8(10)11;1-3-4(2)5(7)6(8)9/h7H,2-6,9H2,1H3,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;4-,5-/m.0/s1
InChIKeyHMMLLIKBQQKPDO-CKDWGAALSA-N
MW290.40 g/mol
LogP1.81
Rot. Bonds9

About (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid

(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid (PubChem CID 158523368) has the molecular formula C14H30N2O4 and a molecular weight of 290.40 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid
PubChem CID158523368
Molecular FormulaC14H30N2O4
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Name(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid
SMILESCCCCCCC(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C8H17NO2.C6H13NO2/c1-2-3-4-5-6-7(9)8(10)11;1-3-4(2)5(7)6(8)9/h7H,2-6,9H2,1H3,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;4-,5-/m.0/s1
InChIKeyHMMLLIKBQQKPDO-CKDWGAALSA-N
XLogP1.81
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
2-aminohexadecanoic acid;azane
CID 175267671
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S)-2-amino-3-methylpentanoic acid;(2S)-2-aminopentanedioic acid
CID 87257204
2-amino-9-methyl-8-sulfanylundecanoic acid
CID 141416580
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;manganese
CID 175109832

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid (CID 158523368) is (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid is CCCCCCC(N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid?
The InChIKey is HMMLLIKBQQKPDO-CKDWGAALSA-N. The full InChI is InChI=1S/C8H17NO2.C6H13NO2/c1-2-3-4-5-6-7(9)8(10)11;1-3-4(2)5(7)6(8)9/h7H,2-6,9H2,1H3,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;4-,5-/m.0/s1.
What are the key properties of (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid?
(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid has a molecular weight of 290.40 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid is sourced from PubChem (CID 158523368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).