(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C22H24N6O12 — CID 71354293

IUPAC(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](O)C(=O)O
InChIInChI=1S/C22H24N6O12/c1-10(2)17(20(31)25-21(32)22(33)34)24-19(30)14(7-11-3-5-13(29)6-4-11)23-18-15(27(37)38)8-12(26(35)36)9-16(18)28(39)40/h3-6,8-10,14,17,21,23,29,32H,7H2,1-2H3,(H,24,30)(H,25,31)(H,33,34)/t14-,17+,21+/m1/s1
InChIKeyRFRCJUIQRJTQAP-FNXXIHLHSA-N
MW564.46 g/mol
LogP0.80
Rot. Bonds13

About (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid

(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 71354293) has the molecular formula C22H24N6O12 and a molecular weight of 564.46 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID71354293
Molecular FormulaC22H24N6O12
Molecular Weight564.46 g/mol
Exact Mass564.15
IUPAC Name(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](O)C(=O)O
InChIInChI=1S/C22H24N6O12/c1-10(2)17(20(31)25-21(32)22(33)34)24-19(30)14(7-11-3-5-13(29)6-4-11)23-18-15(27(37)38)8-12(26(35)36)9-16(18)28(39)40/h3-6,8-10,14,17,21,23,29,32H,7H2,1-2H3,(H,24,30)(H,25,31)(H,33,34)/t14-,17+,21+/m1/s1
InChIKeyRFRCJUIQRJTQAP-FNXXIHLHSA-N
XLogP0.80
TPSA277.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.46
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 71354293) is (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is RFRCJUIQRJTQAP-FNXXIHLHSA-N. The full InChI is InChI=1S/C22H24N6O12/c1-10(2)17(20(31)25-21(32)22(33)34)24-19(30)14(7-11-3-5-13(29)6-4-11)23-18-15(27(37)38)8-12(26(35)36)9-16(18)28(39)40/h3-6,8-10,14,17,21,23,29,32H,7H2,1-2H3,(H,24,30)(H,25,31)(H,33,34)/t14-,17+,21+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 564.46 g/mol, XLogP of 0.80, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 71354293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).