(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid

C23H43N3O11S2 — CID 18651209

IUPAC(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid
SMILESCCOCCSCC(=O)NC[C@H](CCC(=O)[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CN)NC(=O)CSCCOCC
InChIInChI=1S/C23H43N3O11S2/c1-3-36-7-9-38-13-18(29)25-12-15(26-19(30)14-39-10-8-37-4-2)5-6-17(28)23(35,22(33)34)21(32)20(31)16(27)11-24/h15-16,20-21,27,31-32,35H,3-14,24H2,1-2H3,(H,25,29)(H,26,30)(H,33,34)/t15-,16+,20+,21-,23+/m0/s1
InChIKeyQEMTVNKPMCYVQR-BRWZEMDJSA-N
MW601.74 g/mol
LogP-2.67
Rot. Bonds24

About (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid

(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid (PubChem CID 18651209) has the molecular formula C23H43N3O11S2 and a molecular weight of 601.74 g/mol. Its IUPAC name is (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid
PubChem CID18651209
Molecular FormulaC23H43N3O11S2
Molecular Weight601.74 g/mol
Exact Mass601.23
IUPAC Name(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid
SMILESCCOCCSCC(=O)NC[C@H](CCC(=O)[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CN)NC(=O)CSCCOCC
InChIInChI=1S/C23H43N3O11S2/c1-3-36-7-9-38-13-18(29)25-12-15(26-19(30)14-39-10-8-37-4-2)5-6-17(28)23(35,22(33)34)21(32)20(31)16(27)11-24/h15-16,20-21,27,31-32,35H,3-14,24H2,1-2H3,(H,25,29)(H,26,30)(H,33,34)/t15-,16+,20+,21-,23+/m0/s1
InChIKeyQEMTVNKPMCYVQR-BRWZEMDJSA-N
XLogP-2.67
TPSA237.97 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 5-2.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,5-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]pentanoic acid
CID 154217167
N-(1-hydroxybutan-2-yl)-2-(2-methoxyethylsulfanyl)acetamide
CID 43427721
3-ethoxy-N-(2-hydroxypropyl)propanamide
CID 62589549
N-(1-aminohexan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119667683
4-ethoxy-N-(3-ethyl-2-hydroxypentyl)butanamide
CID 113234511
2-(2-methoxyethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915012
(2S)-2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]-N,N'-bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
CID 177094516
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
5-[(2-butylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 82009881
2-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpentanoic acid
CID 114234540
N-(3-amino-2-methylpropyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;dihydrochloride
CID 119997452
3-ethoxy-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109921

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid?
The IUPAC name of (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid (CID 18651209) is (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid.
What is the SMILES notation for (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid?
The canonical SMILES for (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid is CCOCCSCC(=O)NC[C@H](CCC(=O)[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CN)NC(=O)CSCCOCC.
What is the InChIKey of (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid?
The InChIKey is QEMTVNKPMCYVQR-BRWZEMDJSA-N. The full InChI is InChI=1S/C23H43N3O11S2/c1-3-36-7-9-38-13-18(29)25-12-15(26-19(30)14-39-10-8-37-4-2)5-6-17(28)23(35,22(33)34)21(32)20(31)16(27)11-24/h15-16,20-21,27,31-32,35H,3-14,24H2,1-2H3,(H,25,29)(H,26,30)(H,33,34)/t15-,16+,20+,21-,23+/m0/s1.
What are the key properties of (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid?
(2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid has a molecular weight of 601.74 g/mol, XLogP of -2.67, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[(1S,2R,3R)-4-amino-1,2,3-trihydroxybutyl]-6,7-bis[[2-(2-ethoxyethylsulfanyl)acetyl]amino]-2-hydroxy-3-oxoheptanoic acid is sourced from PubChem (CID 18651209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).