N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide

C14H26N4O4S2 — CID 91328752

IUPACN-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)NC(CSSC[C@H](NC(=O)CCC)C(N)=O)C(N)=O
InChIInChI=1S/C14H26N4O4S2/c1-3-5-11(19)17-9(13(15)21)7-23-24-8-10(14(16)22)18-12(20)6-4-2/h9-10H,3-8H2,1-2H3,(H2,15,21)(H2,16,22)(H,17,19)(H,18,20)/t9-,10?/m0/s1
InChIKeyXOXQJQGVKYBDDQ-RGURZIINSA-N
MW378.52 g/mol
LogP-0.09
Rot. Bonds13

About N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide

N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide (PubChem CID 91328752) has the molecular formula C14H26N4O4S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide
PubChem CID91328752
Molecular FormulaC14H26N4O4S2
Molecular Weight378.52 g/mol
Exact Mass378.14
IUPAC NameN-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)NC(CSSC[C@H](NC(=O)CCC)C(N)=O)C(N)=O
InChIInChI=1S/C14H26N4O4S2/c1-3-5-11(19)17-9(13(15)21)7-23-24-8-10(14(16)22)18-12(20)6-4-2/h9-10H,3-8H2,1-2H3,(H2,15,21)(H2,16,22)(H,17,19)(H,18,20)/t9-,10?/m0/s1
InChIKeyXOXQJQGVKYBDDQ-RGURZIINSA-N
XLogP-0.09
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-amino-1-oxopropan-2-yl]butanamide
CID 54110104
N-[(2S)-1-amino-1-oxobutan-2-yl]pentanamide
CID 88957287
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium
CID 163533382
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid
CID 59958595
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-2-(4-hydroxybutanoylamino)butanamide
CID 167531373

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide (CID 91328752) is N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide is CCCC(=O)NC(CSSC[C@H](NC(=O)CCC)C(N)=O)C(N)=O.
What is the InChIKey of N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide?
The InChIKey is XOXQJQGVKYBDDQ-RGURZIINSA-N. The full InChI is InChI=1S/C14H26N4O4S2/c1-3-5-11(19)17-9(13(15)21)7-23-24-8-10(14(16)22)18-12(20)6-4-2/h9-10H,3-8H2,1-2H3,(H2,15,21)(H2,16,22)(H,17,19)(H,18,20)/t9-,10?/m0/s1.
What are the key properties of N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide?
N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide has a molecular weight of 378.52 g/mol, XLogP of -0.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-3-[[3-amino-2-(butanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 91328752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).