2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium

C15H28N5O7S+ — CID 23634192

IUPAC2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)[C@@H](N)CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O
InChIInChI=1S/C15H27N5O7S/c1-20(2,3)6-7-27-15(25)10(16)4-5-12(21)18-11(9-28-19-26)14(24)17-8-13(22)23/h10-11H,4-9,16H2,1-3H3,(H2-,17,18,21,22,23,24)/p+1/t10-,11+/m0/s1
InChIKeyBJPWCPXEAWPPAY-WDEREUQCSA-O
MW422.48 g/mol
LogP-1.56
Rot. Bonds14

About 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 23634192) has the molecular formula C15H28N5O7S+ and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium
PubChem CID23634192
Molecular FormulaC15H28N5O7S+
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)[C@@H](N)CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O
InChIInChI=1S/C15H27N5O7S/c1-20(2,3)6-7-27-15(25)10(16)4-5-12(21)18-11(9-28-19-26)14(24)17-8-13(22)23/h10-11H,4-9,16H2,1-3H3,(H2-,17,18,21,22,23,24)/p+1/t10-,11+/m0/s1
InChIKeyBJPWCPXEAWPPAY-WDEREUQCSA-O
XLogP-1.56
TPSA177.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
CID 171777167
2-[[2-[(4-amino-5-oxo-5-sulfanylpentanoyl)amino]-3-nitrososulfanylpropanoyl]amino]acetic acid
CID 175606443
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2S)-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(pentylamino)pentanoic acid
CID 87191915
CID 172734642
CID 172734642
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 16684477
bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 23634192) is 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)[C@@H](N)CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium?
The InChIKey is BJPWCPXEAWPPAY-WDEREUQCSA-O. The full InChI is InChI=1S/C15H27N5O7S/c1-20(2,3)6-7-27-15(25)10(16)4-5-12(21)18-11(9-28-19-26)14(24)17-8-13(22)23/h10-11H,4-9,16H2,1-3H3,(H2-,17,18,21,22,23,24)/p+1/t10-,11+/m0/s1.
What are the key properties of 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium?
2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 422.48 g/mol, XLogP of -1.56, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23634192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).