(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C17H29N5O8S — CID 71581434

IUPAC(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8S/c1-7(18)13(24)22-10(17(29)30)4-5-12(23)21-11(6-31)15(26)19-8(2)14(25)20-9(3)16(27)28/h7-11,31H,4-6,18H2,1-3H3,(H,19,26)(H,20,25)(H,21,23)(H,22,24)(H,27,28)(H,29,30)/t7-,8+,9+,10+,11-/m0/s1
InChIKeyFRBTXJAENTWLBU-LXUNUROVSA-N
MW463.51 g/mol
LogP-2.81
Rot. Bonds13

About (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71581434) has the molecular formula C17H29N5O8S and a molecular weight of 463.51 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71581434
Molecular FormulaC17H29N5O8S
Molecular Weight463.51 g/mol
Exact Mass463.17
IUPAC Name(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8S/c1-7(18)13(24)22-10(17(29)30)4-5-12(23)21-11(6-31)15(26)19-8(2)14(25)20-9(3)16(27)28/h7-11,31H,4-6,18H2,1-3H3,(H,19,26)(H,20,25)(H,21,23)(H,22,24)(H,27,28)(H,29,30)/t7-,8+,9+,10+,11-/m0/s1
InChIKeyFRBTXJAENTWLBU-LXUNUROVSA-N
XLogP-2.81
TPSA217.02 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 5-2.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 71581434) is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FRBTXJAENTWLBU-LXUNUROVSA-N. The full InChI is InChI=1S/C17H29N5O8S/c1-7(18)13(24)22-10(17(29)30)4-5-12(23)21-11(6-31)15(26)19-8(2)14(25)20-9(3)16(27)28/h7-11,31H,4-6,18H2,1-3H3,(H,19,26)(H,20,25)(H,21,23)(H,22,24)(H,27,28)(H,29,30)/t7-,8+,9+,10+,11-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 463.51 g/mol, XLogP of -2.81, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71581434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).