(2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C20H23N5O6S — CID 10961560

IUPAC(2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NC(=O)CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1
InChIInChI=1S/C20H23N5O6S/c21-19(22)25-16(26)9-7-13-6-8-15(32-13)17(27)23-10-14(18(28)29)24-20(30)31-11-12-4-2-1-3-5-12/h1-6,8,14H,7,9-11H2,(H,23,27)(H,24,30)(H,28,29)(H4,21,22,25,26)/t14-/m0/s1
InChIKeyBEQYLAVXNLFJGM-AWEZNQCLSA-N
MW461.50 g/mol
LogP0.59
Rot. Bonds10

About (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10961560) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10961560
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC Name(2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NC(=O)CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1
InChIInChI=1S/C20H23N5O6S/c21-19(22)25-16(26)9-7-13-6-8-15(32-13)17(27)23-10-14(18(28)29)24-20(30)31-11-12-4-2-1-3-5-12/h1-6,8,14H,7,9-11H2,(H,23,27)(H,24,30)(H,28,29)(H4,21,22,25,26)/t14-/m0/s1
InChIKeyBEQYLAVXNLFJGM-AWEZNQCLSA-N
XLogP0.59
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2S)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-{2-[(1,4,5,6-tetrahydropyrimidin-2-yl)carbamoyl]ethyl}thiophen-2-yl)formamido]propanoic acid
CID 10323749
(S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocarbonyl-cyclopropyl)-thiophene-2-carbonyl]-amino}-propionic acid
CID 15859413
N6-[(Benzyloxy)carbonyl]-N2-(2-thienylcarbonyl)-L-lysine
CID 44586530
N6-[(Benzyloxy)carbonyl]-N2-(2-thienylcarbonyl)-N1-hydroxy-L-lysinamide
CID 44586627
(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155513738
methyl 5-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]thiophene-2-carboxylate
CID 155529398
methyl 5-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]thiophene-2-carboxylate
CID 155540900
Benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 3314589
5-Fluoro-4-oxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]pentanoic acid
CID 9802336
5-Fluoro-4-oxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]pentanoic acid
CID 9866897
3-(4-Fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
CID 120513040
Methyl 4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxylate
CID 166356090

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10961560) is (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is NC(N)=NC(=O)CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1.
What is the InChIKey of (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is BEQYLAVXNLFJGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O6S/c21-19(22)25-16(26)9-7-13-6-8-15(32-13)17(27)23-10-14(18(28)29)24-20(30)31-11-12-4-2-1-3-5-12/h1-6,8,14H,7,9-11H2,(H,23,27)(H,24,30)(H,28,29)(H4,21,22,25,26)/t14-/m0/s1.
What are the key properties of (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 461.50 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[3-(diaminomethylideneamino)-3-oxopropyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10961560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).