(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid

C18H30N4O9S — CID 160535607

IUPAC(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C18H30N4O9S/c1-8(19)14(24)22-13(18(30)31)4-3-11(23)5-10(6-32-7-12(20)17(28)29)15(25)21-9(2)16(26)27/h8-10,12-13H,3-7,19-20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)(H,30,31)/t8-,9+,10?,12-,13+/m0/s1
InChIKeyQWCOZMIVFXKXQI-WMGWSHTNSA-N
MW478.52 g/mol
LogP-2.01
Rot. Bonds16

About (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid

(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid (PubChem CID 160535607) has the molecular formula C18H30N4O9S and a molecular weight of 478.52 g/mol. Its IUPAC name is (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid
PubChem CID160535607
Molecular FormulaC18H30N4O9S
Molecular Weight478.52 g/mol
Exact Mass478.17
IUPAC Name(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C18H30N4O9S/c1-8(19)14(24)22-13(18(30)31)4-3-11(23)5-10(6-32-7-12(20)17(28)29)15(25)21-9(2)16(26)27/h8-10,12-13H,3-7,19-20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)(H,30,31)/t8-,9+,10?,12-,13+/m0/s1
InChIKeyQWCOZMIVFXKXQI-WMGWSHTNSA-N
XLogP-2.01
TPSA239.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 5-2.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid with MolForge

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Related Compounds

(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid
CID 157155584
(2R,6S)-2-amino-6-[[(4R)-4-[[(2R)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
CID 71604314
4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoic acid
CID 23077146
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 145453522
2-[[(2R)-2-aminopropanoyl]amino]-4-hydroxybutanoic acid
CID 78973168
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;ethane
CID 178159244
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
5-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18233680

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid?
The IUPAC name of (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid (CID 160535607) is (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid.
What is the SMILES notation for (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid?
The canonical SMILES for (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid is C[C@H](N)C(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid?
The InChIKey is QWCOZMIVFXKXQI-WMGWSHTNSA-N. The full InChI is InChI=1S/C18H30N4O9S/c1-8(19)14(24)22-13(18(30)31)4-3-11(23)5-10(6-32-7-12(20)17(28)29)15(25)21-9(2)16(26)27/h8-10,12-13H,3-7,19-20H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)(H,30,31)/t8-,9+,10?,12-,13+/m0/s1.
What are the key properties of (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid?
(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid has a molecular weight of 478.52 g/mol, XLogP of -2.01, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 160535607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).