(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid

C21H23NO10S2 — CID 172994769

IUPAC(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2cc(S(=O)(=O)O)ccc2-c2ccc(S(=O)(=O)O)cc21)C(=O)O
InChIInChI=1S/C21H23NO10S2/c1-3-11(2)19(20(23)24)22-21(25)32-10-18-16-8-12(33(26,27)28)4-6-14(16)15-7-5-13(9-17(15)18)34(29,30)31/h4-9,11,18-19H,3,10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27,28)(H,29,30,31)/t11-,19-/m0/s1
InChIKeyBCGXQCUJZNNNPE-WLRWDXFRSA-N
MW513.55 g/mol
LogP2.52
Rot. Bonds8

About (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid

(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid (PubChem CID 172994769) has the molecular formula C21H23NO10S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid
PubChem CID172994769
Molecular FormulaC21H23NO10S2
Molecular Weight513.55 g/mol
Exact Mass513.08
IUPAC Name(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2cc(S(=O)(=O)O)ccc2-c2ccc(S(=O)(=O)O)cc21)C(=O)O
InChIInChI=1S/C21H23NO10S2/c1-3-11(2)19(20(23)24)22-21(25)32-10-18-16-8-12(33(26,27)28)4-6-14(16)15-7-5-13(9-17(15)18)34(29,30)31/h4-9,11,18-19H,3,10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27,28)(H,29,30,31)/t11-,19-/m0/s1
InChIKeyBCGXQCUJZNNNPE-WLRWDXFRSA-N
XLogP2.52
TPSA184.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoic acid;1H-pyridin-2-one
CID 70089356
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid (CID 172994769) is (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2cc(S(=O)(=O)O)ccc2-c2ccc(S(=O)(=O)O)cc21)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid?
The InChIKey is BCGXQCUJZNNNPE-WLRWDXFRSA-N. The full InChI is InChI=1S/C21H23NO10S2/c1-3-11(2)19(20(23)24)22-21(25)32-10-18-16-8-12(33(26,27)28)4-6-14(16)15-7-5-13(9-17(15)18)34(29,30)31/h4-9,11,18-19H,3,10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27,28)(H,29,30,31)/t11-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid has a molecular weight of 513.55 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2,7-disulfo-9H-fluoren-9-yl)methoxycarbonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 172994769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).