butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate

C16H32N2O4S2 — CID 10429890

IUPACbutyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCCCCOC(=O)[C@@H](N)CCSSCC[C@H](N)C(=O)OCCCC
InChIInChI=1S/C16H32N2O4S2/c1-3-5-9-21-15(19)13(17)7-11-23-24-12-8-14(18)16(20)22-10-6-4-2/h13-14H,3-12,17-18H2,1-2H3/t13-,14-/m0/s1
InChIKeyNCCVNYYKDVBZIL-KBPBESRZSA-N
MW380.58 g/mol
LogP2.49
Rot. Bonds15

About butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate

butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 10429890) has the molecular formula C16H32N2O4S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate.

Molecular Properties

Compound Namebutyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
PubChem CID10429890
Molecular FormulaC16H32N2O4S2
Molecular Weight380.58 g/mol
Exact Mass380.18
IUPAC Namebutyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
SMILESCCCCOC(=O)[C@@H](N)CCSSCC[C@H](N)C(=O)OCCCC
InChIInChI=1S/C16H32N2O4S2/c1-3-5-9-21-15(19)13(17)7-11-23-24-12-8-14(18)16(20)22-10-6-4-2/h13-14H,3-12,17-18H2,1-2H3/t13-,14-/m0/s1
InChIKeyNCCVNYYKDVBZIL-KBPBESRZSA-N
XLogP2.49
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate?
The IUPAC name of butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate (CID 10429890) is butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate.
What is the SMILES notation for butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate?
The canonical SMILES for butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate is CCCCOC(=O)[C@@H](N)CCSSCC[C@H](N)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate?
The InChIKey is NCCVNYYKDVBZIL-KBPBESRZSA-N. The full InChI is InChI=1S/C16H32N2O4S2/c1-3-5-9-21-15(19)13(17)7-11-23-24-12-8-14(18)16(20)22-10-6-4-2/h13-14H,3-12,17-18H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate?
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 380.58 g/mol, XLogP of 2.49, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 10429890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).