(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid

C27H36N2O7 — CID 18395255

IUPAC(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
SMILESCCOc1ccc(C[C@H](NC(=O)[C@H](CCCCOc2ccc(OC)cc2)CC(=O)O)C(=O)NC)cc1
InChIInChI=1S/C27H36N2O7/c1-4-35-22-10-8-19(9-11-22)17-24(27(33)28-2)29-26(32)20(18-25(30)31)7-5-6-16-36-23-14-12-21(34-3)13-15-23/h8-15,20,24H,4-7,16-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/t20-,24+/m1/s1
InChIKeyQSDDTLUBMYLOCH-YKSBVNFPSA-N
MW500.59 g/mol
LogP3.21
Rot. Bonds16

About (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid

(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid (PubChem CID 18395255) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
PubChem CID18395255
Molecular FormulaC27H36N2O7
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Name(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid
SMILESCCOc1ccc(C[C@H](NC(=O)[C@H](CCCCOc2ccc(OC)cc2)CC(=O)O)C(=O)NC)cc1
InChIInChI=1S/C27H36N2O7/c1-4-35-22-10-8-19(9-11-22)17-24(27(33)28-2)29-26(32)20(18-25(30)31)7-5-6-16-36-23-14-12-21(34-3)13-15-23/h8-15,20,24H,4-7,16-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/t20-,24+/m1/s1
InChIKeyQSDDTLUBMYLOCH-YKSBVNFPSA-N
XLogP3.21
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(4-ethoxyphenoxy)propyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395283
(2R)-2-[2-(4-ethoxyphenoxy)ethyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395280
(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid
CID 18395273
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(3R)-3-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-7-(4-oxobutylamino)heptanoic acid
CID 22871761
(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
CID 70364342
(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
CID 22843660
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
CID 23664366
3-[[3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]carbamoyl]pentanedioic acid
CID 18476766
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid?
The IUPAC name of (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid (CID 18395255) is (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid is CCOc1ccc(C[C@H](NC(=O)[C@H](CCCCOc2ccc(OC)cc2)CC(=O)O)C(=O)NC)cc1.
What is the InChIKey of (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid?
The InChIKey is QSDDTLUBMYLOCH-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-4-35-22-10-8-19(9-11-22)17-24(27(33)28-2)29-26(32)20(18-25(30)31)7-5-6-16-36-23-14-12-21(34-3)13-15-23/h8-15,20,24H,4-7,16-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,31)/t20-,24+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid?
(3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid has a molecular weight of 500.59 g/mol, XLogP of 3.21, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-3-(4-ethoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-7-(4-methoxyphenoxy)heptanoic acid is sourced from PubChem (CID 18395255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).