methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate

C18H27N3O6 — CID 53355171

IUPACmethyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)N[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C18H27N3O6/c1-5-27-18(25)21-15(11(2)3)20-17(24)19-14(16(23)26-4)10-12-6-8-13(22)9-7-12/h6-9,11,14-15,22H,5,10H2,1-4H3,(H,21,25)(H2,19,20,24)/t14-,15-/m0/s1
InChIKeyMQGCPCHRZYNPQU-GJZGRUSLSA-N
MW381.43 g/mol
LogP1.50
Rot. Bonds8

About methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 53355171) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID53355171
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Namemethyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)N[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C
InChIInChI=1S/C18H27N3O6/c1-5-27-18(25)21-15(11(2)3)20-17(24)19-14(16(23)26-4)10-12-6-8-13(22)9-7-12/h6-9,11,14-15,22H,5,10H2,1-4H3,(H,21,25)(H2,19,20,24)/t14-,15-/m0/s1
InChIKeyMQGCPCHRZYNPQU-GJZGRUSLSA-N
XLogP1.50
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
CID 131740234
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
CID 141436930
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate (CID 53355171) is methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)N[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is MQGCPCHRZYNPQU-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-5-27-18(25)21-15(11(2)3)20-17(24)19-14(16(23)26-4)10-12-6-8-13(22)9-7-12/h6-9,11,14-15,22H,5,10H2,1-4H3,(H,21,25)(H2,19,20,24)/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 381.43 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S)-1-(ethoxycarbonylamino)-2-methylpropyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 53355171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).