methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate

C18H26N4O4 — CID 59552634

IUPACmethyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(C[C@H](NC(=O)[C@H](N=[N+]=[N-])C(C)C)C(=O)OC)cc1
InChIInChI=1S/C18H26N4O4/c1-5-10-26-14-8-6-13(7-9-14)11-15(18(24)25-4)20-17(23)16(12(2)3)21-22-19/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyXPWBECXVLDMBTN-JKSUJKDBSA-N
MW362.43 g/mol
LogP3.01
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate

methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate (PubChem CID 59552634) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
PubChem CID59552634
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Namemethyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(C[C@H](NC(=O)[C@H](N=[N+]=[N-])C(C)C)C(=O)OC)cc1
InChIInChI=1S/C18H26N4O4/c1-5-10-26-14-8-6-13(7-9-14)11-15(18(24)25-4)20-17(23)16(12(2)3)21-22-19/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyXPWBECXVLDMBTN-JKSUJKDBSA-N
XLogP3.01
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-(1-acetyloxy-3-hydroxypropan-2-yl)oxyphenyl]-2-[(2-azido-3-methylbutanoyl)amino]propanoate
CID 76593667
methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
CID 59552700
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
2-(aminomethyl)-N-propan-2-yl-3-(4-propoxyphenyl)propanamide
CID 62497613
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate (CID 59552634) is methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate is CCCOc1ccc(C[C@H](NC(=O)[C@H](N=[N+]=[N-])C(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate?
The InChIKey is XPWBECXVLDMBTN-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-5-10-26-14-8-6-13(7-9-14)11-15(18(24)25-4)20-17(23)16(12(2)3)21-22-19/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate?
methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate has a molecular weight of 362.43 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-azido-3-methylbutanoyl]amino]-3-(4-propoxyphenyl)propanoate is sourced from PubChem (CID 59552634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).