(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid

C14H21N5O4 — CID 162377884

IUPAC(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid
SMILESCN(N)/C(C(=O)O)=C(\N)c1ccc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)18-8-5-6-9(17-7-8)10(15)11(12(20)21)19(4)16/h5-7H,15-16H2,1-4H3,(H,18,22)(H,20,21)/b11-10-
InChIKeyDKWZNYQUTLQWIT-KHPPLWFESA-N
MW323.35 g/mol
LogP0.95
Rot. Bonds4

About (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid

(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid (PubChem CID 162377884) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid
PubChem CID162377884
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid
SMILESCN(N)/C(C(=O)O)=C(\N)c1ccc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)18-8-5-6-9(17-7-8)10(15)11(12(20)21)19(4)16/h5-7H,15-16H2,1-4H3,(H,18,22)(H,20,21)/b11-10-
InChIKeyDKWZNYQUTLQWIT-KHPPLWFESA-N
XLogP0.95
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

tert-butyl N-[6-(N-methylanilino)-3-pyridinyl]carbamate
CID 113016500
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate
CID 157051826
diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
CID 69267799
tert-butyl (2S)-2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetate
CID 97357103
tert-butyl N-[6-[benzyl(methyl)amino]-3-pyridinyl]carbamate
CID 113012011
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-[6-[2-methyl-2-(1-methylimidazol-4-yl)propanoyl]-3-pyridinyl]carbamate
CID 164562636
tert-butyl N-[6-(methoxymethyl)-3-pyridinyl]carbamate
CID 174674918
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 130731444
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
tert-butyl N-[6-[(6-amino-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]carbamate
CID 138047384

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid (CID 162377884) is (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid is CN(N)/C(C(=O)O)=C(\N)c1ccc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DKWZNYQUTLQWIT-KHPPLWFESA-N. The full InChI is InChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)18-8-5-6-9(17-7-8)10(15)11(12(20)21)19(4)16/h5-7H,15-16H2,1-4H3,(H,18,22)(H,20,21)/b11-10-.
What are the key properties of (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid?
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 162377884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).