(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H20N4O4S — CID 67614535

IUPAC(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=C(N)N)s1)C(=O)O
InChIInChI=1S/C13H20N4O4S/c1-13(2,3)21-12(20)16-8(10(18)19)6-7-4-5-9(22-7)17-11(14)15/h4-5,8H,6H2,1-3H3,(H,16,20)(H,18,19)(H4,14,15,17)/t8-/m0/s1
InChIKeyPEKHBGUTGWUZEV-QMMMGPOBSA-N
MW328.39 g/mol
LogP1.17
Rot. Bonds5

About (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67614535) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67614535
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=C(N)N)s1)C(=O)O
InChIInChI=1S/C13H20N4O4S/c1-13(2,3)21-12(20)16-8(10(18)19)6-7-4-5-9(22-7)17-11(14)15/h4-5,8H,6H2,1-3H3,(H,16,20)(H,18,19)(H4,14,15,17)/t8-/m0/s1
InChIKeyPEKHBGUTGWUZEV-QMMMGPOBSA-N
XLogP1.17
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880976
3-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168603760
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,4-trihydroxyphenyl)propanoic acid
CID 170880308
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67614535) is (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N=C(N)N)s1)C(=O)O.
What is the InChIKey of (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PEKHBGUTGWUZEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-13(2,3)21-12(20)16-8(10(18)19)6-7-4-5-9(22-7)17-11(14)15/h4-5,8H,6H2,1-3H3,(H,16,20)(H,18,19)(H4,14,15,17)/t8-/m0/s1.
What are the key properties of (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67614535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).