(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid

C19H28N2O6S — CID 167653549

IUPAC(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C19H28N2O6S/c1-12(2)14(18(25)20-15(11-28)19(26)27)10-13(22)6-4-3-5-9-21-16(23)7-8-17(21)24/h7-8,12,14-15,28H,3-6,9-11H2,1-2H3,(H,20,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyJHUORQAKKJWPNP-GJZGRUSLSA-N
MW412.51 g/mol
LogP1.20
Rot. Bonds13

About (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 167653549) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID167653549
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C19H28N2O6S/c1-12(2)14(18(25)20-15(11-28)19(26)27)10-13(22)6-4-3-5-9-21-16(23)7-8-17(21)24/h7-8,12,14-15,28H,3-6,9-11H2,1-2H3,(H,20,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyJHUORQAKKJWPNP-GJZGRUSLSA-N
XLogP1.20
TPSA120.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4S)-9-amino-2-methyl-3,9-dioxononan-4-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
CID 162139433
(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid
CID 153023207
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138576889
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
CID 169179798
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
N-(4,4-dimethyl-3-oxopentan-2-yl)-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
CID 158525900
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
6-(2,5-dioxopyrrol-1-yl)-N-(3-methyl-1-oxobutan-2-yl)hexanamide
CID 123154320
1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione
CID 145135132

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid (CID 167653549) is (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid is CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is JHUORQAKKJWPNP-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-12(2)14(18(25)20-15(11-28)19(26)27)10-13(22)6-4-3-5-9-21-16(23)7-8-17(21)24/h7-8,12,14-15,28H,3-6,9-11H2,1-2H3,(H,20,25)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 412.51 g/mol, XLogP of 1.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 167653549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).