(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid

C24H45N5O8S — CID 88798682

IUPAC(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
SMILESCC(=O)NCSC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)C(C)N)C(C)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H45N5O8S/c1-13(25)19(31)29-18(14(2)37-24(7,8)9)21(33)27-16(10-36-23(4,5)6)20(32)28-17(22(34)35)11-38-12-26-15(3)30/h13-14,16-18H,10-12,25H2,1-9H3,(H,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)/t13?,14?,16-,17-,18-/m0/s1
InChIKeyJAGPPVPGFWRUTN-NIVNYBNQSA-N
MW563.72 g/mol
LogP-0.28
Rot. Bonds15

About (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid

(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid (PubChem CID 88798682) has the molecular formula C24H45N5O8S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
PubChem CID88798682
Molecular FormulaC24H45N5O8S
Molecular Weight563.72 g/mol
Exact Mass563.30
IUPAC Name(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
SMILESCC(=O)NCSC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)C(C)N)C(C)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H45N5O8S/c1-13(25)19(31)29-18(14(2)37-24(7,8)9)21(33)27-16(10-36-23(4,5)6)20(32)28-17(22(34)35)11-38-12-26-15(3)30/h13-14,16-18H,10-12,25H2,1-9H3,(H,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)/t13?,14?,16-,17-,18-/m0/s1
InChIKeyJAGPPVPGFWRUTN-NIVNYBNQSA-N
XLogP-0.28
TPSA198.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid (CID 88798682) is (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid is CC(=O)NCSC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)C(C)N)C(C)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The InChIKey is JAGPPVPGFWRUTN-NIVNYBNQSA-N. The full InChI is InChI=1S/C24H45N5O8S/c1-13(25)19(31)29-18(14(2)37-24(7,8)9)21(33)27-16(10-36-23(4,5)6)20(32)28-17(22(34)35)11-38-12-26-15(3)30/h13-14,16-18H,10-12,25H2,1-9H3,(H,26,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)/t13?,14?,16-,17-,18-/m0/s1.
What are the key properties of (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid has a molecular weight of 563.72 g/mol, XLogP of -0.28, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-(2-aminopropanoylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 88798682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).