(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

C14H24N6O8S2 — CID 101431726

IUPAC(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESNCC(=O)NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C14H24N6O8S2/c15-1-9(21)17-3-11(23)19-7(13(25)26)5-29-30-6-8(14(27)28)20-12(24)4-18-10(22)2-16/h7-8H,1-6,15-16H2,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)/t7-,8-/m0/s1
InChIKeyUTKBPTSBPAWZOJ-YUMQZZPRSA-N
MW468.51 g/mol
LogP-4.34
Rot. Bonds15

About (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid

(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (PubChem CID 101431726) has the molecular formula C14H24N6O8S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
PubChem CID101431726
Molecular FormulaC14H24N6O8S2
Molecular Weight468.51 g/mol
Exact Mass468.11
IUPAC Name(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
SMILESNCC(=O)NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)O)C(=O)O
InChIInChI=1S/C14H24N6O8S2/c15-1-9(21)17-3-11(23)19-7(13(25)26)5-29-30-6-8(14(27)28)20-12(24)4-18-10(22)2-16/h7-8H,1-6,15-16H2,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)/t7-,8-/m0/s1
InChIKeyUTKBPTSBPAWZOJ-YUMQZZPRSA-N
XLogP-4.34
TPSA243.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 5-4.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid (CID 101431726) is (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is NCC(=O)NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
The InChIKey is UTKBPTSBPAWZOJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H24N6O8S2/c15-1-9(21)17-3-11(23)19-7(13(25)26)5-29-30-6-8(14(27)28)20-12(24)4-18-10(22)2-16/h7-8H,1-6,15-16H2,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)/t7-,8-/m0/s1.
What are the key properties of (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid?
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid has a molecular weight of 468.51 g/mol, XLogP of -4.34, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 101431726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).