(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C21H37N5O8S — CID 134347213

IUPAC(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(=O)NCSC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H37N5O8S/c1-12(24-18(30)16(25-14(3)28)10-35-11-23-13(2)27)17(29)26-15(19(31)32)8-7-9-22-20(33)34-21(4,5)6/h12,15-16H,7-11H2,1-6H3,(H,22,33)(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t12-,15-,16-/m1/s1
InChIKeyNFMXYIWYEFZYNR-DAXOMENPSA-N
MW519.62 g/mol
LogP-0.30
Rot. Bonds14

About (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 134347213) has the molecular formula C21H37N5O8S and a molecular weight of 519.62 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID134347213
Molecular FormulaC21H37N5O8S
Molecular Weight519.62 g/mol
Exact Mass519.24
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(=O)NCSC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H37N5O8S/c1-12(24-18(30)16(25-14(3)28)10-35-11-23-13(2)27)17(29)26-15(19(31)32)8-7-9-22-20(33)34-21(4,5)6/h12,15-16H,7-11H2,1-6H3,(H,22,33)(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t12-,15-,16-/m1/s1
InChIKeyNFMXYIWYEFZYNR-DAXOMENPSA-N
XLogP-0.30
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 134347213) is (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(=O)NCSC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is NFMXYIWYEFZYNR-DAXOMENPSA-N. The full InChI is InChI=1S/C21H37N5O8S/c1-12(24-18(30)16(25-14(3)28)10-35-11-23-13(2)27)17(29)26-15(19(31)32)8-7-9-22-20(33)34-21(4,5)6/h12,15-16H,7-11H2,1-6H3,(H,22,33)(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t12-,15-,16-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 519.62 g/mol, XLogP of -0.30, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(acetamidomethylsulfanyl)propanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 134347213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).