(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid

C14H29NO6 — CID 88670976

IUPAC(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid
SMILESCC(C)[C@H](N)C(=O)O.CCCC(=O)O.CCCCC(=O)O
InChIInChI=1S/C5H11NO2.C5H10O2.C4H8O2/c1-3(2)4(6)5(7)8;1-2-3-4-5(6)7;1-2-3-4(5)6/h3-4H,6H2,1-2H3,(H,7,8);2-4H2,1H3,(H,6,7);2-3H2,1H3,(H,5,6)/t4-;;/m0../s1
InChIKeyPKHDSSYSABUYCU-FHNDMYTFSA-N
MW307.39 g/mol
LogP2.19
Rot. Bonds7

About (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid

(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid (PubChem CID 88670976) has the molecular formula C14H29NO6 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid
PubChem CID88670976
Molecular FormulaC14H29NO6
Molecular Weight307.39 g/mol
Exact Mass307.20
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid
SMILESCC(C)[C@H](N)C(=O)O.CCCC(=O)O.CCCCC(=O)O
InChIInChI=1S/C5H11NO2.C5H10O2.C4H8O2/c1-3(2)4(6)5(7)8;1-2-3-4-5(6)7;1-2-3-4(5)6/h3-4H,6H2,1-2H3,(H,7,8);2-4H2,1H3,(H,6,7);2-3H2,1H3,(H,5,6)/t4-;;/m0../s1
InChIKeyPKHDSSYSABUYCU-FHNDMYTFSA-N
XLogP2.19
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-aminobutanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 87497053
2-amino-3-methylbutanoic acid;butanedioic acid
CID 87123130
1-aminoethanol;butanoic acid
CID 173051358
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
3-methylbutanoic acid;pentanoic acid
CID 87150377
2-aminopentanoic acid;pentanoic acid
CID 158644900
butanoic acid;2-methylpropanoic acid
CID 87150327
lanthanum;pentanoic acid
CID 88604988
CID 159436476
CID 159436476
butanoic acid;octakis(hexane)
CID 173316169
pentanoic acid;silver
CID 87285302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid (CID 88670976) is (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid is CC(C)[C@H](N)C(=O)O.CCCC(=O)O.CCCCC(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid?
The InChIKey is PKHDSSYSABUYCU-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2.C5H10O2.C4H8O2/c1-3(2)4(6)5(7)8;1-2-3-4-5(6)7;1-2-3-4(5)6/h3-4H,6H2,1-2H3,(H,7,8);2-4H2,1H3,(H,6,7);2-3H2,1H3,(H,5,6)/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid?
(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid is sourced from PubChem (CID 88670976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).