(4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C15H25N3O8S — CID 3036127

IUPAC(4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CNC(=O)[C@H](CSC(=O)[C@@H](C)O)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C15H25N3O8S/c1-3-26-12(22)6-17-14(24)10(7-27-15(25)8(2)19)18-13(23)9(16)4-5-11(20)21/h8-10,19H,3-7,16H2,1-2H3,(H,17,24)(H,18,23)(H,20,21)/t8-,9+,10+/m1/s1
InChIKeyHWLDEBICSINTBN-UTLUCORTSA-N
MW407.45 g/mol
LogP-2.02
Rot. Bonds12

About (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3036127) has the molecular formula C15H25N3O8S and a molecular weight of 407.45 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID3036127
Molecular FormulaC15H25N3O8S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Name(4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)CNC(=O)[C@H](CSC(=O)[C@@H](C)O)NC(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C15H25N3O8S/c1-3-26-12(22)6-17-14(24)10(7-27-15(25)8(2)19)18-13(23)9(16)4-5-11(20)21/h8-10,19H,3-7,16H2,1-2H3,(H,17,24)(H,18,23)(H,20,21)/t8-,9+,10+/m1/s1
InChIKeyHWLDEBICSINTBN-UTLUCORTSA-N
XLogP-2.02
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 3036127) is (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)CNC(=O)[C@H](CSC(=O)[C@@H](C)O)NC(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HWLDEBICSINTBN-UTLUCORTSA-N. The full InChI is InChI=1S/C15H25N3O8S/c1-3-26-12(22)6-17-14(24)10(7-27-15(25)8(2)19)18-13(23)9(16)4-5-11(20)21/h8-10,19H,3-7,16H2,1-2H3,(H,17,24)(H,18,23)(H,20,21)/t8-,9+,10+/m1/s1.
What are the key properties of (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 407.45 g/mol, XLogP of -2.02, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3036127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).