(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C10H17N3O6S — CID 90223405

IUPAC(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESN[C@@H](CCC(=O)NCC(=O)N[C@H](CS)C(=O)O)OC=O
InChIInChI=1S/C10H17N3O6S/c11-7(19-5-14)1-2-8(15)12-3-9(16)13-6(4-20)10(17)18/h5-7,20H,1-4,11H2,(H,12,15)(H,13,16)(H,17,18)/t6-,7-/m1/s1
InChIKeyUPIGSUKMROHOFH-RNFRBKRXSA-N
MW307.33 g/mol
LogP-2.16
Rot. Bonds10

About (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 90223405) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID90223405
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
SMILESN[C@@H](CCC(=O)NCC(=O)N[C@H](CS)C(=O)O)OC=O
InChIInChI=1S/C10H17N3O6S/c11-7(19-5-14)1-2-8(15)12-3-9(16)13-6(4-20)10(17)18/h5-7,20H,1-4,11H2,(H,12,15)(H,13,16)(H,17,18)/t6-,7-/m1/s1
InChIKeyUPIGSUKMROHOFH-RNFRBKRXSA-N
XLogP-2.16
TPSA147.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
CID 10563410
(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 162104309
(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18478509
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18235460
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139
4-amino-5-[[2-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 90223405) is (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is N[C@@H](CCC(=O)NCC(=O)N[C@H](CS)C(=O)O)OC=O.
What is the InChIKey of (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is UPIGSUKMROHOFH-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H17N3O6S/c11-7(19-5-14)1-2-8(15)12-3-9(16)13-6(4-20)10(17)18/h5-7,20H,1-4,11H2,(H,12,15)(H,13,16)(H,17,18)/t6-,7-/m1/s1.
What are the key properties of (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?
(2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 307.33 g/mol, XLogP of -2.16, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(4R)-4-amino-4-formyloxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 90223405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).