(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid

C29H32N2O8S — CID 118981726

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
SMILESC=CCOC(=O)N[C@@H](CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC=C
InChIInChI=1S/C29H32N2O8S/c1-3-14-37-27(34)24(30-28(35)38-15-4-2)13-16-40-18-25(26(32)33)31-29(36)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h3-12,23-25H,1-2,13-18H2,(H,30,35)(H,31,36)(H,32,33)/t24-,25-/m0/s1
InChIKeyPWAQOWOEVIESES-DQEYMECFSA-N
MW568.65 g/mol
LogP4.11
Rot. Bonds15

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid (PubChem CID 118981726) has the molecular formula C29H32N2O8S and a molecular weight of 568.65 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
PubChem CID118981726
Molecular FormulaC29H32N2O8S
Molecular Weight568.65 g/mol
Exact Mass568.19
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
SMILESC=CCOC(=O)N[C@@H](CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC=C
InChIInChI=1S/C29H32N2O8S/c1-3-14-37-27(34)24(30-28(35)38-15-4-2)13-16-40-18-25(26(32)33)31-29(36)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h3-12,23-25H,1-2,13-18H2,(H,30,35)(H,31,36)(H,32,33)/t24-,25-/m0/s1
InChIKeyPWAQOWOEVIESES-DQEYMECFSA-N
XLogP4.11
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 19697109
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid
CID 161228927
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]propanoic acid
CID 103878789
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-oxo-2-prop-2-enoxyethyl)piperidin-4-yl]propanoic acid
CID 177277827

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid (CID 118981726) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid is C=CCOC(=O)N[C@@H](CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OCC=C.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid?
The InChIKey is PWAQOWOEVIESES-DQEYMECFSA-N. The full InChI is InChI=1S/C29H32N2O8S/c1-3-14-37-27(34)24(30-28(35)38-15-4-2)13-16-40-18-25(26(32)33)31-29(36)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h3-12,23-25H,1-2,13-18H2,(H,30,35)(H,31,36)(H,32,33)/t24-,25-/m0/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid has a molecular weight of 568.65 g/mol, XLogP of 4.11, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid is sourced from PubChem (CID 118981726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).