(2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid

C11H18N4O4S — CID 102370471

IUPAC(2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid
SMILESC=CCNC(=S)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H18N4O4S/c1-3-4-12-11(20)14-5-8(16)13-6-9(17)15-7(2)10(18)19/h3,7H,1,4-6H2,2H3,(H,13,16)(H,15,17)(H,18,19)(H2,12,14,20)/t7-/m0/s1
InChIKeyYCTCWIZCASRXHJ-ZETCQYMHSA-N
MW302.36 g/mol
LogP-1.66
Rot. Bonds8

About (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 102370471) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid
PubChem CID102370471
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name(2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid
SMILESC=CCNC(=S)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H18N4O4S/c1-3-4-12-11(20)14-5-8(16)13-6-9(17)15-7(2)10(18)19/h3,7H,1,4-6H2,2H3,(H,13,16)(H,15,17)(H,18,19)(H2,12,14,20)/t7-/m0/s1
InChIKeyYCTCWIZCASRXHJ-ZETCQYMHSA-N
XLogP-1.66
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79278714
(2R)-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 83194745
(2R)-2-[[2-[[2-[[2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 171100444
(2S)-2-[[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119238547
2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]propanoic acid
CID 119225652
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 71443016
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101176077
(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoic acid
CID 71361691
2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid
CID 43466816
2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoylamino]propanoic acid
CID 18487522
2-[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]propanoylamino]propanoic acid
CID 22008190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid (CID 102370471) is (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid is C=CCNC(=S)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid?
The InChIKey is YCTCWIZCASRXHJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-3-4-12-11(20)14-5-8(16)13-6-9(17)15-7(2)10(18)19/h3,7H,1,4-6H2,2H3,(H,13,16)(H,15,17)(H,18,19)(H2,12,14,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 302.36 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 102370471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).