sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate

C8H15N2NaO6S3 — CID 42600305

IUPACsodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate
SMILESNCC(=O)N[C@@H](CCSSCCS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C8H16N2O6S3.Na/c9-5-7(11)10-6(8(12)13)1-2-17-18-3-4-19(14,15)16;/h6H,1-5,9H2,(H,10,11)(H,12,13)(H,14,15,16);/q;+1/p-1/t6-;/m0./s1
InChIKeyWVCAARAJBLRWDS-RGMNGODLSA-M
MW354.41 g/mol
LogP-4.16
Rot. Bonds10

About sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate

sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate (PubChem CID 42600305) has the molecular formula C8H15N2NaO6S3 and a molecular weight of 354.41 g/mol. Its IUPAC name is sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate
PubChem CID42600305
Molecular FormulaC8H15N2NaO6S3
Molecular Weight354.41 g/mol
Exact Mass354.00
IUPAC Namesodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate
SMILESNCC(=O)N[C@@H](CCSSCCS(=O)(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C8H16N2O6S3.Na/c9-5-7(11)10-6(8(12)13)1-2-17-18-3-4-19(14,15)16;/h6H,1-5,9H2,(H,10,11)(H,12,13)(H,14,15,16);/q;+1/p-1/t6-;/m0./s1
InChIKeyWVCAARAJBLRWDS-RGMNGODLSA-M
XLogP-4.16
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-4.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate with MolForge

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Related Compounds

2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-2,3-bis[(2-aminoacetyl)amino]propanoic acid
CID 166903453
2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18221090
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18486983
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18221139
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145434364
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191
2-amino-4-[(2-aminoacetyl)amino]-6-methylsulfanyl-3-oxohexanoic acid
CID 3016679

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate?
The IUPAC name of sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate (CID 42600305) is sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate.
What is the SMILES notation for sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate?
The canonical SMILES for sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate is NCC(=O)N[C@@H](CCSSCCS(=O)(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate?
The InChIKey is WVCAARAJBLRWDS-RGMNGODLSA-M. The full InChI is InChI=1S/C8H16N2O6S3.Na/c9-5-7(11)10-6(8(12)13)1-2-17-18-3-4-19(14,15)16;/h6H,1-5,9H2,(H,10,11)(H,12,13)(H,14,15,16);/q;+1/p-1/t6-;/m0./s1.
What are the key properties of sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate?
sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate has a molecular weight of 354.41 g/mol, XLogP of -4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(3S)-3-[(2-aminoacetyl)amino]-3-carboxypropyl]disulfanyl]ethanesulfonate is sourced from PubChem (CID 42600305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).