(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide

C13H20N6O4 — CID 88970951

IUPAC(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CN=C(N)N)NO
InChIInChI=1S/C13H20N6O4/c14-11(21)9(5-7-1-3-8(20)4-2-7)18-12(22)10(19-23)6-17-13(15)16/h1-4,9-10,19-20,23H,5-6H2,(H2,14,21)(H,18,22)(H4,15,16,17)/t9-,10?/m0/s1
InChIKeyVDPQWUWVPKDZHJ-RGURZIINSA-N
MW324.34 g/mol
LogP-2.47
Rot. Bonds8

About (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide

(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 88970951) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
PubChem CID88970951
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CN=C(N)N)NO
InChIInChI=1S/C13H20N6O4/c14-11(21)9(5-7-1-3-8(20)4-2-7)18-12(22)10(19-23)6-17-13(15)16/h1-4,9-10,19-20,23H,5-6H2,(H2,14,21)(H,18,22)(H4,15,16,17)/t9-,10?/m0/s1
InChIKeyVDPQWUWVPKDZHJ-RGURZIINSA-N
XLogP-2.47
TPSA189.08 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.34
LogP ≤ 5-2.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
acetic acid;N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(2,2-dimethylpropanoylamino)pentanamide
CID 10184324
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-methylprop-2-enamide
CID 19980707
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71346991
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155091237
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 167132933
(2R)-2-amino-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-cyclopropylpropanamide
CID 155214747
[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamic acid
CID 155091225
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71359451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide (CID 88970951) is (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide is NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CN=C(N)N)NO.
What is the InChIKey of (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VDPQWUWVPKDZHJ-RGURZIINSA-N. The full InChI is InChI=1S/C13H20N6O4/c14-11(21)9(5-7-1-3-8(20)4-2-7)18-12(22)10(19-23)6-17-13(15)16/h1-4,9-10,19-20,23H,5-6H2,(H2,14,21)(H,18,22)(H4,15,16,17)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 324.34 g/mol, XLogP of -2.47, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(diaminomethylideneamino)-2-(hydroxyamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 88970951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).