(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid

C22H25NO4S — CID 57376495

IUPAC(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid
SMILESCCC[C@H](N)[C@@H](O)C(C(=O)S)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4S/c1-2-7-18(23)20(24)19(22(26)28)21(25)27-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-20,24H,2,7,12,23H2,1H3,(H,26,28)/t18-,19?,20+/m0/s1
InChIKeyUIURKPDSKXKLAW-SJBAFXMYSA-N
MW399.51 g/mol
LogP2.90
Rot. Bonds8

About (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid

(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid (PubChem CID 57376495) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid
PubChem CID57376495
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid
SMILESCCC[C@H](N)[C@@H](O)C(C(=O)S)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4S/c1-2-7-18(23)20(24)19(22(26)28)21(25)27-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-20,24H,2,7,12,23H2,1H3,(H,26,28)/t18-,19?,20+/m0/s1
InChIKeyUIURKPDSKXKLAW-SJBAFXMYSA-N
XLogP2.90
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
9H-fluoren-9-ylmethyl 2-[diamino(carboxyperoxy)methyl]pentanoate
CID 87235219
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
9H-fluoren-9-ylmethyl N-(1-aminohexyl)carbamate
CID 66869994
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid?
The IUPAC name of (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid (CID 57376495) is (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid.
What is the SMILES notation for (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid?
The canonical SMILES for (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid is CCC[C@H](N)[C@@H](O)C(C(=O)S)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid?
The InChIKey is UIURKPDSKXKLAW-SJBAFXMYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-2-7-18(23)20(24)19(22(26)28)21(25)27-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-20,24H,2,7,12,23H2,1H3,(H,26,28)/t18-,19?,20+/m0/s1.
What are the key properties of (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid?
(3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid has a molecular weight of 399.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxyheptanethioic S-acid is sourced from PubChem (CID 57376495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).