(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid

C15H25N3O7S — CID 158794002

IUPAC(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
SMILESCC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=S)NCC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C15H25N3O7S/c1-7(20)10(15(24)25)4-9(21)2-8(3-13(17)23)14(26)18-5-12(22)11(16)6-19/h7-8,10-11,19-20H,2-6,16H2,1H3,(H2,17,23)(H,18,26)(H,24,25)/t7?,8-,10-,11-/m0/s1
InChIKeyISQFFIGHJWEGAN-QHSNHLGFSA-N
MW391.45 g/mol
LogP-2.29
Rot. Bonds13

About (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid

(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid (PubChem CID 158794002) has the molecular formula C15H25N3O7S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid.

Molecular Properties

Compound Name(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
PubChem CID158794002
Molecular FormulaC15H25N3O7S
Molecular Weight391.45 g/mol
Exact Mass391.14
IUPAC Name(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
SMILESCC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=S)NCC(=O)[C@@H](N)CO)C(=O)O
InChIInChI=1S/C15H25N3O7S/c1-7(20)10(15(24)25)4-9(21)2-8(3-13(17)23)14(26)18-5-12(22)11(16)6-19/h7-8,10-11,19-20H,2-6,16H2,1H3,(H2,17,23)(H,18,26)(H,24,25)/t7?,8-,10-,11-/m0/s1
InChIKeyISQFFIGHJWEGAN-QHSNHLGFSA-N
XLogP-2.29
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 5-2.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid
CID 159122174
(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid
CID 148663177
bis(benzyl (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoate);benzyl (2S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-4,8-dioxo-8-(tritylamino)octanoate
CID 162043486
(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 71735875
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224533
(3S)-3-amino-5-(hydroxyamino)-4-oxopentanamide
CID 88513048
(2R,3S)-2-amino-3-hydroxybutanoic acid;(2R)-2-amino-3-hydroxypropanoic acid
CID 87257146
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18744739
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226
(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 10202516
2-[[4-amino-1-[2-(2-amino-3-hydroxybutyl)-2-methylhydrazinyl]-1,4-dioxobutan-2-yl]carbamothioylamino]-3-hydroxypropanoic acid
CID 78163982

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
The IUPAC name of (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid (CID 158794002) is (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid.
What is the SMILES notation for (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
The canonical SMILES for (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid is CC(O)[C@H](CC(=O)C[C@@H](CC(N)=O)C(=S)NCC(=O)[C@@H](N)CO)C(=O)O.
What is the InChIKey of (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
The InChIKey is ISQFFIGHJWEGAN-QHSNHLGFSA-N. The full InChI is InChI=1S/C15H25N3O7S/c1-7(20)10(15(24)25)4-9(21)2-8(3-13(17)23)14(26)18-5-12(22)11(16)6-19/h7-8,10-11,19-20H,2-6,16H2,1H3,(H2,17,23)(H,18,26)(H,24,25)/t7?,8-,10-,11-/m0/s1.
What are the key properties of (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid?
(2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid has a molecular weight of 391.45 g/mol, XLogP of -2.29, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-8-amino-6-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamothioyl]-2-(1-hydroxyethyl)-4,8-dioxooctanoic acid is sourced from PubChem (CID 158794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).