(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C18H22N3O8S- — CID 134820563

IUPAC(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C18H23N3O8S/c19-11(17(27)28)6-7-13(22)21-12(16(26)20-8-14(23)24)9-30-18(29)15(25)10-4-2-1-3-5-10/h1-5,11-12,15,25H,6-9,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)/p-1/t11-,12-,15?/m0/s1
InChIKeyYUKXYNWSJMQEBV-GYZKLXCISA-M
MW440.45 g/mol
LogP-4.53
Rot. Bonds12

About (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 134820563) has the molecular formula C18H22N3O8S- and a molecular weight of 440.45 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID134820563
Molecular FormulaC18H22N3O8S-
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C18H23N3O8S/c19-11(17(27)28)6-7-13(22)21-12(16(26)20-8-14(23)24)9-30-18(29)15(25)10-4-2-1-3-5-10/h1-5,11-12,15,25H,6-9,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)/p-1/t11-,12-,15?/m0/s1
InChIKeyYUKXYNWSJMQEBV-GYZKLXCISA-M
XLogP-4.53
TPSA203.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-4.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-azaniumyl-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxylatomethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91820399
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 171666212
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820169
2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
CID 23278190
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169432497
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
CID 7009565
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 86765350
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
CID 6992303
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 134820563) is (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is YUKXYNWSJMQEBV-GYZKLXCISA-M. The full InChI is InChI=1S/C18H23N3O8S/c19-11(17(27)28)6-7-13(22)21-12(16(26)20-8-14(23)24)9-30-18(29)15(25)10-4-2-1-3-5-10/h1-5,11-12,15,25H,6-9,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)/p-1/t11-,12-,15?/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 440.45 g/mol, XLogP of -4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 134820563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).