pentyl (2S)-2-amino-3-methylbutanoate

C10H21NO2 — CID 61302518

IUPACpentyl (2S)-2-amino-3-methylbutanoate
SMILESCCCCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-13-10(12)9(11)8(2)3/h8-9H,4-7,11H2,1-3H3/t9-/m0/s1
InChIKeyCSJBCDOFKKNABP-VIFPVBQESA-N
MW187.28 g/mol
LogP1.70
Rot. Bonds6

About pentyl (2S)-2-amino-3-methylbutanoate

pentyl (2S)-2-amino-3-methylbutanoate (PubChem CID 61302518) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is pentyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Namepentyl (2S)-2-amino-3-methylbutanoate
PubChem CID61302518
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namepentyl (2S)-2-amino-3-methylbutanoate
SMILESCCCCCOC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H21NO2/c1-4-5-6-7-13-10(12)9(11)8(2)3/h8-9H,4-7,11H2,1-3H3/t9-/m0/s1
InChIKeyCSJBCDOFKKNABP-VIFPVBQESA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-amino-3-methylbutanoate
CID 6453804
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
sodium;hexadecyl (2S,3S)-2-amino-3-methylpentanoate;hydride
CID 174767625
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptyl 2-aminopropanoate
CID 14657662
3-iodopropyl (2R)-2-amino-3-methylbutanoate
CID 90070653
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of pentyl (2S)-2-amino-3-methylbutanoate (CID 61302518) is pentyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for pentyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for pentyl (2S)-2-amino-3-methylbutanoate is CCCCCOC(=O)[C@@H](N)C(C)C.
What is the InChIKey of pentyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is CSJBCDOFKKNABP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-5-6-7-13-10(12)9(11)8(2)3/h8-9H,4-7,11H2,1-3H3/t9-/m0/s1.
What are the key properties of pentyl (2S)-2-amino-3-methylbutanoate?
pentyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 187.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 61302518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).